1317 lines
40 KiB
Python
1317 lines
40 KiB
Python
#
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# Class for storing groups important for propka calculations
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#
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from __future__ import division
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import Source.ligand, Source.determinant, Source.ligand_pka_values, math, Source.protonate
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my_protonator = Source.protonate.Protonate(verbose=False)
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expected_atoms_acid_interactions = {
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'COO':{'O':2},
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'HIS':{'H':2, 'N':2},
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'CYS':{'S':1},
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'TYR':{'O':1},
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'LYS':{'N':1},
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'ARG':{'H':5, 'N':3},
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'ROH':{'O':1},
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'AMD':{'H':2, 'N':1},
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'TRP':{'H':1, 'N':1},
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'N+': {'N':1},
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'C-': {'O':2},
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'BBN':{'H':1, 'N':1,},
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'BBC':{'O':1},
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'NAR':{'H':1, 'N':1},
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'NAM':{'H':1, 'N':1},
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'F': {'F':1},
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'Cl': {'Cl':1},
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'OH': {'H':1, 'O':1},
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'OP': {'O':1},
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'O3': {'O':1},
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'O2': {'O':1},
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'SH': {'S':1},
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'CG': {'H':5, 'N':3},
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'C2N':{'H':4, 'N':2},
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'OCO':{'O':2},
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'N30':{'H':4, 'N':1},
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'N31':{'H':3, 'N':1},
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'N32':{'H':2, 'N':1},
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'N33':{'H':1, 'N':1},
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'NP1':{'H':2, 'N':1},
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'N1' :{'N':1}
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}
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expected_atoms_base_interactions = {
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'COO':{'O':2},
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'HIS':{'N':2},
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'CYS':{'S':1},
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'TYR':{'O':1},
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'LYS':{'N':1},
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'ARG':{'N':3},
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'ROH':{'O':1},
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'AMD':{'O':1},
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'TRP':{'N':1},
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'N+': {'N':1},
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'C-': {'O':2},
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'BBN':{'H':1, 'N':1,},
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'BBC':{'O':1},
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'NAR':{'H':1, 'N':1},
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'NAM':{'H':1, 'N':1},
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'F': {'F':1},
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'Cl': {'Cl':1},
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'OH': {'H':1, 'O':1},
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'OP': {'O':1},
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'O3': {'O':1},
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'O2': {'O':1},
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'SH': {'S':1},
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'CG': {'N':3},
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'C2N':{'N':2},
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'OCO':{'O':2},
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'N30':{'N':1},
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'N31':{'N':1},
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'N32':{'N':1},
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'N33':{'N':1},
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'NP1':{'N':1},
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'N1' :{'N':1}
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}
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class Group:
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def __init__(self, atom):
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#print('Made new %s group from %s'%(type,atom))
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self.atom = atom
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self.type = ''
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atom.group = self
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# set up data structures
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self.determinants = {'sidechain':[],'backbone':[],'coulomb':[]}
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self.pka_value = 0.0
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self.model_pka = 0.0
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self.Emass = 0.0
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self.Nmass = 0.0
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self.Elocl = 0.0
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self.Nlocl = 0.0
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self.buried = 0.0
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self.x = 0.0
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self.y = 0.0
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self.z = 0.0
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self.charge = 0
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self.interaction_atoms_for_acids = []
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self.interaction_atoms_for_bases = []
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self.model_pka_set = False
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# information on covalent and non-covalent coupling
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self.non_covalently_coupled_groups = []
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self.covalently_coupled_groups = []
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self.coupled_titrating_group = None
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self.common_charge_centre = False
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self.residue_type = self.atom.resName
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if self.atom.terminal:
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self.residue_type = self.atom.terminal
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if self.atom.type=='atom':
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self.label = '%-3s%4d%2s'%(self.residue_type, atom.resNumb, atom.chainID)
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elif self.atom.resName in ['DA ','DC ','DG ','DT ']:
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self.label = '%1s%1s%1s%4d%2s'%(self.residue_type[1],
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atom.element,
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atom.name.replace('\'','')[-1],
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atom.resNumb,
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atom.chainID)
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# self.label = '%1s%1s%1s%4d%2s'%(self.residue_type[1], atom.element,atom.name[-1], atom.resNumb, atom.chainID)
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else:
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self.label = '%-3s%4s%2s'%(self.residue_type, atom.name, atom.chainID)
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# container for squared distances
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self.squared_distances = {}
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return
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#
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# Coupling-related methods
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#
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def couple_covalently(self, other):
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""" Couple this group with another group """
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# do the coupling
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if not other in self.covalently_coupled_groups:
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self.covalently_coupled_groups.append(other)
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if not self in other.covalently_coupled_groups:
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other.covalently_coupled_groups.append(self)
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return
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def couple_non_covalently(self, other):
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""" Couple this group with another group """
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# do the coupling
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if not other in self.non_covalently_coupled_groups:
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self.non_covalently_coupled_groups.append(other)
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if not self in other.non_covalently_coupled_groups:
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other.non_covalently_coupled_groups.append(self)
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return
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def get_covalently_coupled_groups(self): return self.covalently_coupled_groups
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def get_non_covalently_coupled_groups(self): return self.non_covalently_coupled_groups
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def share_determinants(self, others):
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# for each determinant type
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for other in others:
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if other == self:
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continue
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for type in ['sidechain','backbone','coulomb']:
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for g in other.determinants[type]: self.share_determinant(g,type)
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# recalculate pka values
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self.calculate_total_pka()
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other.calculate_total_pka()
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return
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def share_determinant(self, new_determinant, type):
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added = False
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# first check if we already have a determinant with this label
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for own_determinant in self.determinants[type]:
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if own_determinant.group == new_determinant.group:
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# if so, find the average value
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avr = (own_determinant.value + new_determinant.value)/2.0
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own_determinant.value = avr
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new_determinant.value = avr
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added = True
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# otherwise we just add the determinant to our list
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if not added:
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self.determinants[type].append(Source.determinant.Determinant(new_determinant.group,
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new_determinant.value))
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return
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def make_covalently_coupled_line(self):
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# first check if there are any coupled groups at all
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if len(self.covalently_coupled_groups) == 0:
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return ''
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line = 'CCOUPL%5d'%self.atom.numb
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# extract and sort numbers of coupled groups
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coupled = []
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for g in self.covalently_coupled_groups:
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coupled.append(g.atom.numb)
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coupled.sort()
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# write 'em out
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for b in coupled:
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line += '%5d'%b
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line += '\n'
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return line
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def make_non_covalently_coupled_line(self):
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# first check if there are any coupled groups at all
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if len(self.non_covalently_coupled_groups) == 0:
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return ''
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line = 'NCOUPL%5d'%self.atom.numb
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# extract and sort numbers of coupled groups
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coupled = []
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for g in self.non_covalently_coupled_groups:
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coupled.append(g.atom.numb)
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coupled.sort()
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# write 'em out
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for b in coupled:
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line += '%5d'%b
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line += '\n'
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return line
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#
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# Bookkeeping methods
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#
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def __eq__(self, other):
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"""
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Check if two groups should be considered identical
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"""
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if self.atom.type == 'atom':
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# In case of protein atoms we trust the labels
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return self.label==other.label
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else:
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# For heterogene atoms we also need to check the residue number
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return self.label==other.label and self.atom.resNumb == other.atom.resNumb
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def __hash__(self):
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""" Needed together with __eq__ - otherwise we can't make sets of groups """
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return id(self)
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def __iadd__(self, other):
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if self.type != other.type:
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raise Exception('Cannot add groups of different types (%s and %s)'%(self.type,other.type))
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# add all values
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self.pka_value += other.pka_value
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self.Nmass += other.Nmass
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self.Emass += other.Emass
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self.Nlocl += other.Nlocl
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self.Elocl += other.Elocl
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self.buried += other.buried
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# and add all determinants
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for type in ['sidechain','backbone','coulomb']:
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for determinant in other.determinants[type]:
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self.add_determinant(determinant, type)
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return self
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def add_determinant(self, new_determinant, type):
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""" Adds to current and creates non-present determinants"""
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# first check if we already have a determinant with this label
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for own_determinant in self.determinants[type]:
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if own_determinant.group == new_determinant.group:
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# if so, add the value
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own_determinant.value += new_determinant.value
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return
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# otherwise we just add the determinant to our list
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self.determinants[type].append(Source.determinant.Determinant(new_determinant.group,
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new_determinant.value))
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return
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def set_determinant(self, new_determinant, type):
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""" Overwrites current and creates non-present determinants"""
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# first check if we already have a determinant with this label
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for own_determinant in self.determinants[type]:
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if own_determinant.group == new_determinant.group:
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# if so, overwrite the value
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own_determinant.value = new_determinant.value
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return
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# otherwise we just add the determinant to our list
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self.determinants[type].append(Source.determinant.Determinant(new_determinant.group,
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new_determinant.value))
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return
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def remove_determinants(self, labels):
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""" removes all determinants with label in labels """
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for type in ['sidechain','backbone','coulomb']:
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matches = list(filter(lambda d: d.label in labels, [d for d in self.determinants[type]]))
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for m in matches: self.determinants[type].remove(m)
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return
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def __truediv__(self, value):
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value = float(value)
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# divide all values
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self.pka_value /= value
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self.Nmass /= value
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self.Emass /= value
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self.Nlocl /= value
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self.Elocl /= value
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self.buried /= value
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# and all determinants
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for type in ['sidechain','backbone','coulomb']:
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for determinant in self.determinants[type]:
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determinant.value /= value
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return self
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def clone(self):
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res = Group(self.atom)
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res.type = self.type
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res.residue_type = self.residue_type
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res.model_pka = self.model_pka
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res.coupled_titrating_group = self.coupled_titrating_group
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res.covalently_coupled_groups = self.covalently_coupled_groups
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res.non_covalently_coupled_groups = self.non_covalently_coupled_groups
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res.titratable = self.titratable
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res.charge = self.charge
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return res
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def setup(self):
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# set the charges
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if self.type in self.parameters.charge.keys():
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self.charge = self.parameters.charge[self.type]
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if self.residue_type in self.parameters.ions.keys():
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self.charge = self.parameters.ions[self.residue_type]
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#print('ION setup',self,self.residue_type, self.charge)
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# find the center and the interaction atoms
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self.setup_atoms()
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# set the model pka value
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self.titratable = False
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if self.residue_type in self.parameters.model_pkas.keys():
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if not self.model_pka_set:
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self.model_pka = self.parameters.model_pkas[self.residue_type]
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# check if we should apply a custom model pka
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key = '%s-%s'%(self.atom.resName.strip(), self.atom.name.strip())
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if key in self.parameters.custom_model_pkas.keys():
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self.model_pka = self.parameters.custom_model_pkas[key]
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self.model_pka_set = True
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if self.model_pka_set and not self.atom.cysteine_bridge:
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self.titratable = True
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return
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def setup_atoms(self):
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# This method is overwritten for some types of groups
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# set the center at the position of the main atom
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self.set_center([self.atom])
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# set the main atom as interaction atom
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self.set_interaction_atoms([self.atom], [self.atom])
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return
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def set_interaction_atoms(self, interaction_atoms_for_acids, interaction_atoms_for_bases):
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[a.set_group_type(self.type) for a in interaction_atoms_for_acids+interaction_atoms_for_bases]
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self.interaction_atoms_for_acids = interaction_atoms_for_acids
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self.interaction_atoms_for_bases = interaction_atoms_for_bases
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# check if all atoms have been identified
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ok = True
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for [expect, found, t] in [[expected_atoms_acid_interactions, self.interaction_atoms_for_acids, 'acid'],
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[expected_atoms_base_interactions, self.interaction_atoms_for_bases, 'base']]:
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if self.type in expect.keys():
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for e in expect[self.type].keys():
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if len([a for a in found if a.element==e]) != expect[self.type][e]:
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ok = False
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if not ok:
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print('Warning: Missing atoms or failed protonation for %s (%s) -- please check the structure'%(self.label, self.type))
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print(' %s'%self)
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Na = sum([expected_atoms_acid_interactions[self.type][e] for e in expected_atoms_acid_interactions[self.type].keys()])
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Nb = sum([expected_atoms_base_interactions[self.type][e] for e in expected_atoms_base_interactions[self.type].keys()])
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print(' Expected %d interaction atoms for acids, found:'%Na)
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for i in range(len(self.interaction_atoms_for_acids)):
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print(' %s'%self.interaction_atoms_for_acids[i])
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print(' Expected %d interaction atoms for bases, found:'%Nb)
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for i in range(len(self.interaction_atoms_for_bases)):
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print(' %s'%self.interaction_atoms_for_bases[i])
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#return
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return
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def get_interaction_atoms(self, interacting_group):
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if interacting_group.residue_type in self.parameters.base_list:
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return self.interaction_atoms_for_bases
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else:
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return self.interaction_atoms_for_acids #default is acid interaction atoms - cf. 3.0
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def set_center(self, atoms):
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# reset center
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self.x = 0.0; self.y = 0.0; self.z = 0.0
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# find the average positon of atoms
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for atom in atoms:
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self.x += atom.x; self.y += atom.y; self.z += atom.z
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self.x /= float(len(atoms))
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self.y /= float(len(atoms))
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self.z /= float(len(atoms))
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return
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def getDeterminantString(self, remove_penalised_group=False):
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if self.coupled_titrating_group and remove_penalised_group:
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return ''
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number_of_sidechain = len(self.determinants['sidechain'])
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number_of_backbone = len(self.determinants['backbone'])
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number_of_coulomb = len(self.determinants['coulomb'])
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number_of_lines = max(1, number_of_sidechain, number_of_backbone, number_of_coulomb)
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str = ""
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for line_number in range(number_of_lines):
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str += "%s" % (self.label)
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if line_number == 0:
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str += " %6.2lf" %(self.pka_value)
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if len(self.non_covalently_coupled_groups)>0:
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str+='*'
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else:
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str+=' '
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# if self.atom.cysteine_bridge:
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# str += " BONDED "
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# else:
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str += " %4d%2s " % (int(100.0*self.buried), "%")
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str += " %6.2lf %4d" % (self.Emass, self.Nmass)
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str += " %6.2lf %4d" % (self.Elocl, self.Nlocl)
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else:
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str += "%40s" % (" ")
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# add the determinants
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for type in ['sidechain','backbone','coulomb']:
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str += self.get_determinant_for_string(type,line_number)
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# adding end-of-line
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str += "\n"
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str += "\n"
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return str
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def get_determinant_for_string(self, type, number):
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if number >= len(self.determinants[type]):
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empty_determinant = "%s%4d%2s" % ("XXX", 0, "X")
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return "%8.2lf %s" % (0.0, empty_determinant)
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else:
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determinant = self.determinants[type][number]
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return "%8.2lf %s" % (determinant.value, determinant.label)
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def calculate_total_pka(self):
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# if this is a cysteine involved in a di-sulphide bond
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if self.atom.cysteine_bridge:
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self.pka_value = 99.99
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return
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self.pka_value = self.model_pka + self.Emass + self.Elocl
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|
for determinant_type in ['sidechain', 'backbone', 'coulomb']:
|
|
for determinant in self.determinants[determinant_type]:
|
|
self.pka_value += determinant.value
|
|
|
|
return
|
|
|
|
|
|
|
|
|
|
def calculate_intrinsic_pka(self):
|
|
"""
|
|
Calculates the intrinsic pKa values from the desolvation determinants, back-bone hydrogen bonds,
|
|
and side-chain hydrogen bond to non-titratable residues
|
|
"""
|
|
back_bone = 0.0
|
|
for determinant in self.determinants['backbone']:
|
|
value = determinant.value
|
|
back_bone += value
|
|
|
|
side_chain = 0.0
|
|
for determinant in self.determinants['sidechain']:
|
|
if determinant.label[0:3] not in ['ASP','GLU','LYS','ARG','HIS','CYS','TYR','C- ','N+ ']:
|
|
value = determinant.value
|
|
side_chain += value
|
|
|
|
self.intrinsic_pKa = self.model_pka + self.Emass + self.Elocl + back_bone + side_chain
|
|
|
|
return
|
|
|
|
|
|
|
|
|
|
|
|
def getSummaryString(self, remove_penalised_group=False):
|
|
if self.coupled_titrating_group and remove_penalised_group:
|
|
return ''
|
|
|
|
ligand_type = ''
|
|
if self.atom.type == 'hetatm':
|
|
ligand_type = self.type
|
|
|
|
penalty = ''
|
|
if self.coupled_titrating_group:
|
|
penalty = ' NB: Discarded due to coupling with %s'%self.coupled_titrating_group.label
|
|
|
|
str = " %9s %8.2lf %10.2lf %18s %s\n" % (self.label,
|
|
self.pka_value,
|
|
self.model_pka,ligand_type,
|
|
penalty)
|
|
|
|
return str
|
|
|
|
def __str__(self):
|
|
return 'Group (%s) for %s'%(self.type,self.atom)
|
|
|
|
|
|
|
|
#
|
|
# Energy-related methods
|
|
#
|
|
|
|
def calculate_folding_energy(self, parameters, pH=None, reference=None):
|
|
"""
|
|
returning the electrostatic energy of this residue at pH 'pH'
|
|
"""
|
|
if pH == None:
|
|
pH = parameters.pH
|
|
if reference == None:
|
|
reference = parameters.reference
|
|
|
|
# If not titratable, the contribution is zero
|
|
|
|
if not self.titratable:
|
|
return 0.00
|
|
|
|
# calculating the ddG(neutral --> low-pH) contribution
|
|
ddG_neutral = 0.00
|
|
if reference == 'neutral' and self.charge > 0.00:
|
|
pka_prime = self.pka_value
|
|
for determinant in self.determinants['coulomb']:
|
|
if determinant.value > 0.00:
|
|
pka_prime -= determinant.value
|
|
ddG_neutral = -1.36*(pka_prime - self.model_pka)
|
|
|
|
# calculating the ddG(low-pH --> pH) contribution
|
|
# folded
|
|
x = pH - self.pka_value
|
|
y = 10**x
|
|
Q_pro = math.log10(1+y)
|
|
|
|
# unfolded
|
|
x = pH - self.model_pka
|
|
y = 10**x
|
|
Q_mod = math.log10(1+y)
|
|
|
|
ddG_low = -1.36*(Q_pro - Q_mod)
|
|
ddG = ddG_neutral + ddG_low
|
|
|
|
return ddG
|
|
|
|
def calculate_charge(self, parmaeters, pH=7.0, state='folded'):
|
|
|
|
if state == "unfolded":
|
|
x = self.charge * (self.model_pka - pH)
|
|
else:
|
|
x = self.charge * (self.pka_value - pH)
|
|
|
|
y = 10**x
|
|
charge = self.charge*(y/(1.0+y))
|
|
|
|
return charge
|
|
|
|
|
|
|
|
class COO_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'COO'
|
|
|
|
def setup_atoms(self):
|
|
# Identify the two caroxyl oxygen atoms
|
|
the_oxygens = self.atom.get_bonded_elements('O')
|
|
|
|
# set the center using the two oxygen carboxyl atoms
|
|
self.set_center(the_oxygens)
|
|
self.set_interaction_atoms(the_oxygens, the_oxygens)
|
|
return
|
|
|
|
|
|
class HIS_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'HIS'
|
|
|
|
def setup_atoms(self):
|
|
# Find the atoms in the histidine ring
|
|
ring_atoms = Source.ligand.is_ring_member(self.atom)
|
|
if len(ring_atoms) != 5:
|
|
print('Warning: His group does not seem to contain a ring',self)
|
|
|
|
# protonate ring
|
|
for r in ring_atoms:
|
|
my_protonator.protonate_atom(r)
|
|
|
|
# set the center using the ring atoms
|
|
self.set_center(ring_atoms)
|
|
|
|
# find the hydrogens on the ring-nitrogens
|
|
hydrogens = []
|
|
nitrogens = [ra for ra in ring_atoms if ra.element == 'N']
|
|
|
|
for nitrogen in nitrogens:
|
|
hydrogens.extend(nitrogen.get_bonded_elements('H'))
|
|
|
|
self.set_interaction_atoms(hydrogens+nitrogens, nitrogens)
|
|
|
|
return
|
|
|
|
|
|
class CYS_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'CYS'
|
|
|
|
|
|
class TYR_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'TYR'
|
|
|
|
|
|
class LYS_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'LYS'
|
|
|
|
|
|
class ARG_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'ARG'
|
|
|
|
def setup_atoms(self):
|
|
# set the center at the position of the main atom
|
|
self.set_center([self.atom])
|
|
|
|
# find all the hydrogens on the nitrogen atoms
|
|
nitrogens = self.atom.get_bonded_elements('N')
|
|
for n in nitrogens:
|
|
my_protonator.protonate_atom(n)
|
|
|
|
hydrogens = []
|
|
for nitrogen in nitrogens:
|
|
hydrogens.extend(nitrogen.get_bonded_elements('H'))
|
|
self.set_interaction_atoms(nitrogens+hydrogens, nitrogens)
|
|
|
|
return
|
|
|
|
|
|
class ROH_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'ROH'
|
|
|
|
class SER_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'SER'
|
|
|
|
class AMD_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'AMD'
|
|
|
|
def setup_atoms(self):
|
|
# Identify the oxygen and nitrogen amide atoms
|
|
the_oxygen = self.atom.get_bonded_elements('O')
|
|
the_nitrogen = self.atom.get_bonded_elements('N')
|
|
|
|
# add protons to the nitrogen
|
|
my_protonator.protonate_atom(the_nitrogen[0])
|
|
the_hydrogens = the_nitrogen[0].get_bonded_elements('H')
|
|
|
|
# set the center using the oxygen and nitrogen amide atoms
|
|
self.set_center(the_oxygen+the_nitrogen)
|
|
|
|
self.set_interaction_atoms(the_nitrogen+the_hydrogens,the_oxygen)
|
|
|
|
return
|
|
|
|
|
|
class TRP_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'TRP'
|
|
|
|
def setup_atoms(self):
|
|
# set the center at the position of the main atom
|
|
self.set_center([self.atom])
|
|
|
|
# find the hydrogen on the nitrogen atom
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogen = self.atom.get_bonded_elements('H')
|
|
self.set_interaction_atoms(the_hydrogen+[self.atom], [self.atom])
|
|
return
|
|
|
|
|
|
class Nterm_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'N+'
|
|
|
|
|
|
class Cterm_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'COO' # this is to deal with the COO-C- parameter unification.
|
|
|
|
def setup_atoms(self):
|
|
# Identify the carbon and other oxygen carboxyl atoms
|
|
the_carbon = self.atom.get_bonded_elements('C')
|
|
the_other_oxygen = the_carbon[0].get_bonded_elements('O')
|
|
the_other_oxygen.remove(self.atom)
|
|
|
|
# set the center and interaction atoms
|
|
the_oxygens = [self.atom]+ the_other_oxygen
|
|
self.set_center(the_oxygens)
|
|
self.set_interaction_atoms(the_oxygens, the_oxygens)
|
|
|
|
|
|
return
|
|
|
|
|
|
class BBN_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'BBN'
|
|
self.residue_type = 'BBN'
|
|
|
|
|
|
def setup_atoms(self):
|
|
# Identify the hydrogen
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogen = self.atom.get_bonded_elements('H')
|
|
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogen+[self.atom], the_hydrogen+[self.atom])
|
|
return
|
|
|
|
|
|
class BBC_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'BBC'
|
|
self.residue_type = 'BBC'
|
|
|
|
def setup_atoms(self):
|
|
# Identify the oxygen
|
|
the_oxygen = self.atom.get_bonded_elements('O')
|
|
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_oxygen, the_oxygen)
|
|
return
|
|
|
|
|
|
class NAR_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'NAR'
|
|
self.residue_type = 'NAR'
|
|
print('Found NAR group:',atom)
|
|
return
|
|
|
|
|
|
def setup_atoms(self):
|
|
# Identify the hydrogen
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogen = self.atom.get_bonded_elements('H')
|
|
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogen+[self.atom], the_hydrogen+[self.atom])
|
|
return
|
|
|
|
|
|
|
|
|
|
|
|
class NAM_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'NAM'
|
|
self.residue_type = 'NAM'
|
|
print('Found NAM group:',atom)
|
|
return
|
|
|
|
|
|
def setup_atoms(self):
|
|
# Identify the hydrogen
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogen = self.atom.get_bonded_elements('H')
|
|
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogen+[self.atom], the_hydrogen+[self.atom])
|
|
return
|
|
|
|
|
|
|
|
class F_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'F'
|
|
self.residue_type = 'F'
|
|
print('Found F group:',atom)
|
|
return
|
|
|
|
class Cl_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'Cl'
|
|
self.residue_type = 'Cl'
|
|
print('Found Cl group:',atom)
|
|
return
|
|
|
|
class OH_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'OH'
|
|
self.residue_type = 'OH'
|
|
print('Found OH group:',atom)
|
|
return
|
|
|
|
|
|
def setup_atoms(self):
|
|
# Identify the hydrogen
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogen = self.atom.get_bonded_elements('H')
|
|
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogen+[self.atom], the_hydrogen+[self.atom])
|
|
return
|
|
|
|
class OP_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'OP'
|
|
self.residue_type = 'OP'
|
|
print('Found OP group:',atom)
|
|
return
|
|
|
|
|
|
def setup_atoms(self):
|
|
# Identify the hydrogen
|
|
my_protonator.protonate_atom(self.atom)
|
|
#the_hydrogen = self.atom.get_bonded_elements('H')
|
|
|
|
# set the center using the oxygen
|
|
self.set_center([self.atom])
|
|
#self.set_interaction_atoms(the_hydrogen+[self.atom], the_hydrogen+[self.atom])
|
|
self.set_interaction_atoms([self.atom], [self.atom])
|
|
return
|
|
|
|
|
|
class O3_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'O3'
|
|
self.residue_type = 'O3'
|
|
print('Found O3 group:',atom)
|
|
return
|
|
|
|
|
|
class O2_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'O2'
|
|
self.residue_type = 'O2'
|
|
print('Found O2 group:',atom)
|
|
return
|
|
|
|
class SH_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'SH'
|
|
self.residue_type = 'SH'
|
|
print('Found SH group:',atom)
|
|
return
|
|
|
|
|
|
class CG_group(Group):
|
|
"""Guadinium group"""
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'CG'
|
|
self.residue_type = 'CG'
|
|
print('Found CG group:',atom)
|
|
return
|
|
|
|
def setup_atoms(self):
|
|
# Identify the nitrogens
|
|
the_nitrogens = self.atom.get_bonded_elements('N')
|
|
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
|
|
the_hydrogens = []
|
|
for n in the_nitrogens:
|
|
my_protonator.protonate_atom(n)
|
|
the_hydrogens += n.get_bonded_elements('H')
|
|
self.set_interaction_atoms(the_hydrogens+the_nitrogens, the_nitrogens)
|
|
|
|
return
|
|
|
|
class C2N_group(Group):
|
|
"""Amidinium group"""
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'C2N'
|
|
self.residue_type = 'C2N'
|
|
print('Found C2N group:',atom)
|
|
return
|
|
|
|
def setup_atoms(self):
|
|
# Identify the nitrogens
|
|
the_nitrogens = self.atom.get_bonded_elements('N')
|
|
the_nitrogens = [n for n in the_nitrogens if len(n.get_bonded_heavy_atoms())==1]
|
|
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
|
|
the_hydrogens = []
|
|
for n in the_nitrogens:
|
|
my_protonator.protonate_atom(n)
|
|
the_hydrogens += n.get_bonded_elements('H')
|
|
|
|
self.set_interaction_atoms(the_hydrogens+the_nitrogens, the_nitrogens)
|
|
return
|
|
|
|
class OCO_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'OCO'
|
|
self.residue_type = 'OCO'
|
|
print('Found OCO group:',atom)
|
|
return
|
|
|
|
def setup_atoms(self):
|
|
# Identify the two caroxyl oxygen atoms
|
|
the_oxygens = self.atom.get_bonded_elements('O')
|
|
|
|
# set the center using the two oxygen carboxyl atoms
|
|
self.set_center(the_oxygens)
|
|
self.set_interaction_atoms(the_oxygens, the_oxygens)
|
|
return
|
|
|
|
|
|
|
|
class N30_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'N30'
|
|
self.residue_type = 'N30'
|
|
print('Found N30 group:',atom)
|
|
return
|
|
|
|
def setup_atoms(self):
|
|
# Identify the nitrogens
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogens = self.atom.get_bonded_elements('H')
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom])
|
|
return
|
|
|
|
class N31_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'N31'
|
|
self.residue_type = 'N31'
|
|
print('Found N31 group:',atom)
|
|
return
|
|
|
|
def setup_atoms(self):
|
|
# Identify the nitrogens
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogens = self.atom.get_bonded_elements('H')
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom])
|
|
return
|
|
|
|
class N32_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'N32'
|
|
self.residue_type = 'N32'
|
|
print('Found N32 group:',atom)
|
|
return
|
|
|
|
def setup_atoms(self):
|
|
# Identify the nitrogens
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogens = self.atom.get_bonded_elements('H')
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom])
|
|
return
|
|
|
|
class N33_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'N33'
|
|
self.residue_type = 'N33'
|
|
print('Found N33 group:',atom)
|
|
return
|
|
|
|
def setup_atoms(self):
|
|
# Identify the nitrogens
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogens = self.atom.get_bonded_elements('H')
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom])
|
|
return
|
|
|
|
class NP1_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'NP1'
|
|
self.residue_type = 'NP1'
|
|
print('Found NP1 group:',atom)
|
|
return
|
|
|
|
|
|
def setup_atoms(self):
|
|
# Identify the nitrogens
|
|
my_protonator.protonate_atom(self.atom)
|
|
the_hydrogens = self.atom.get_bonded_elements('H')
|
|
# set the center using the nitrogen
|
|
self.set_center([self.atom])
|
|
self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom])
|
|
return
|
|
|
|
class N1_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'N1'
|
|
self.residue_type = 'N1'
|
|
print('Found N1 group:',atom)
|
|
return
|
|
|
|
|
|
|
|
class Ion_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self,atom)
|
|
self.type = 'ION'
|
|
self.residue_type = atom.resName.strip()
|
|
print('Found ion group:',atom)
|
|
return
|
|
|
|
|
|
class non_titratable_ligand_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self, atom)
|
|
self.type = 'LG'
|
|
self.residue_type = 'LG'
|
|
# print('Non-titratable ligand group',atom)
|
|
return
|
|
|
|
class titratable_ligand_group(Group):
|
|
def __init__(self, atom):
|
|
Group.__init__(self, atom)
|
|
# set the charge and determine type (acid or base)
|
|
self.charge = atom.charge
|
|
if self.charge <0:
|
|
self.type = 'ALG'
|
|
self.residue_type = 'ALG'
|
|
elif self.charge > 0:
|
|
self.type = 'BLG'
|
|
self.residue_type = 'BLG'
|
|
else:
|
|
raise Exception('Unable to determine type of ligand group - charge not set?')
|
|
|
|
|
|
# check if marvin model pka has been calculated
|
|
# this is not true if we are reading an input file
|
|
if atom.marvin_pka:
|
|
self.model_pka = atom.marvin_pka
|
|
print('Titratable ligand group ',atom, self.model_pka, self.charge)
|
|
self.model_pka_set = True
|
|
|
|
return
|
|
|
|
|
|
def is_group(parameters, atom):
|
|
atom.groups_extracted = 1
|
|
|
|
# check if this atom belongs to a protein group
|
|
protein_group = is_protein_group(parameters, atom)
|
|
if protein_group: return protein_group
|
|
|
|
# check if this atom belongs to a ion group
|
|
ion_group = is_ion_group(parameters, atom)
|
|
if ion_group: return ion_group
|
|
|
|
# check if this atom belongs to a ligand group
|
|
if parameters.ligand_typing == 'marvin':
|
|
ligand_group = is_ligand_group_by_marvin_pkas(parameters, atom)
|
|
elif parameters.ligand_typing == 'sybyl':
|
|
ligand_group = is_ligand_group_by_sybyl_types(parameters, atom)
|
|
elif parameters.ligand_typing == 'groups':
|
|
ligand_group = is_ligand_group_by_groups(parameters, atom)
|
|
else:
|
|
raise Exception('Unknown ligand typing method \'%s\''%parameters.ligand_typing)
|
|
|
|
if ligand_group: return ligand_group
|
|
|
|
|
|
|
|
return None
|
|
|
|
|
|
def is_protein_group(parameters,atom):
|
|
if atom.type != 'atom':
|
|
return None
|
|
|
|
### Check for termial groups
|
|
if atom.terminal == 'N+':
|
|
return Nterm_group(atom)
|
|
elif atom.terminal == 'C-':
|
|
return Cterm_group(atom)
|
|
|
|
### Backbone
|
|
if atom.type == 'atom' and atom.name == 'N':
|
|
# ignore proline backbone nitrogens
|
|
if atom.resName != 'PRO':
|
|
return BBN_group(atom)
|
|
if atom.type == 'atom' and atom.name == 'C':
|
|
# ignore C- carboxyl
|
|
if atom.count_bonded_elements('O') == 1:
|
|
return BBC_group(atom)
|
|
|
|
### Filters for side chains based on PDB protein atom names
|
|
key = '%s-%s'%(atom.resName, atom.name)
|
|
|
|
if key in parameters.protein_group_mapping.keys():
|
|
return eval('%s_group(atom)'%parameters.protein_group_mapping[key])
|
|
|
|
return None
|
|
|
|
def is_ligand_group_by_sybyl_types(parameters, atom):
|
|
|
|
|
|
return None
|
|
|
|
|
|
def is_ligand_group_by_groups(parameters, atom):
|
|
### Ligand group filters
|
|
if atom.type != 'hetatm':
|
|
return None
|
|
|
|
my_protonator.protonate_atom(atom)
|
|
|
|
if atom.sybyl_type == 'N.ar':
|
|
if len(atom.get_bonded_heavy_atoms())==2:
|
|
return NAR_group(atom)
|
|
|
|
if atom.sybyl_type == 'N.am':
|
|
return NAM_group(atom)
|
|
|
|
if atom.sybyl_type in ['N.3', 'N.4']:
|
|
heavy_bonded = atom.get_bonded_heavy_atoms()
|
|
if len(heavy_bonded) == 0:
|
|
return N30_group(atom)
|
|
elif len(heavy_bonded) == 1:
|
|
return N31_group(atom)
|
|
elif len(heavy_bonded) == 2:
|
|
return N32_group(atom)
|
|
elif len(heavy_bonded) == 3:
|
|
return N33_group(atom)
|
|
|
|
if atom.sybyl_type == 'N.1':
|
|
return N1_group(atom)
|
|
|
|
if atom.sybyl_type == 'N.pl3':
|
|
# make sure that this atom is not part of a guadinium or amidinium group
|
|
bonded_carbons = atom.get_bonded_elements('C')
|
|
if len(bonded_carbons) == 1:
|
|
bonded_nitrogens = bonded_carbons[0].get_bonded_elements('N')
|
|
if len(bonded_nitrogens) == 1:
|
|
return NP1_group(atom)
|
|
|
|
|
|
if atom.sybyl_type == 'C.2':
|
|
# Guadinium and amidinium groups
|
|
bonded_nitrogens = atom.get_bonded_elements('N')
|
|
npls = [n for n in bonded_nitrogens if (n.sybyl_type == 'N.pl3' and len(n.get_bonded_heavy_atoms())==1)]
|
|
if len(npls) == 2:
|
|
n_with_max_two_heavy_atom_bonds = [n for n in bonded_nitrogens if len(n.get_bonded_heavy_atoms())<3]
|
|
if len(n_with_max_two_heavy_atom_bonds) == 2:
|
|
return C2N_group(atom)
|
|
if len(bonded_nitrogens) == 3:
|
|
return CG_group(atom)
|
|
# carboxyl group
|
|
bonded_oxygens = atom.get_bonded_elements('O')
|
|
bonded_oxygens = [b for b in bonded_oxygens if 'O.co2' in b.sybyl_type]
|
|
if len(bonded_oxygens) == 2:
|
|
return OCO_group(atom)
|
|
|
|
|
|
if atom.sybyl_type == 'F':
|
|
return F_group(atom)
|
|
|
|
if atom.sybyl_type == 'Cl':
|
|
return Cl_group(atom)
|
|
|
|
if atom.sybyl_type == 'O.3':
|
|
if len(atom.get_bonded_heavy_atoms()) == 1:
|
|
# phosphate group
|
|
if atom.count_bonded_elements('P') == 1:
|
|
return OP_group(atom)
|
|
# hydroxyl group
|
|
else:
|
|
return OH_group(atom)
|
|
# other SP3 oxygen
|
|
else:
|
|
return O3_group(atom)
|
|
|
|
if atom.sybyl_type == 'O.2':
|
|
return O2_group(atom)
|
|
|
|
|
|
if atom.sybyl_type == 'S.3':
|
|
# sulphide group
|
|
if len(atom.get_bonded_heavy_atoms()) == 1:
|
|
return SH_group(atom)
|
|
# other SP3 oxygen
|
|
#else:
|
|
# return S3_group(atom)
|
|
|
|
|
|
return None
|
|
|
|
|
|
def is_ligand_group_by_marvin_pkas(parameters, atom):
|
|
if atom.type != 'hetatm':
|
|
return None
|
|
|
|
# calculate Marvin ligand pkas for this conformation container
|
|
# if not already done
|
|
if not atom.conformation_container.marvin_pkas_calculated:
|
|
lpka = Source.ligand_pka_values.ligand_pka_values(parameters)
|
|
lpka.get_marvin_pkas_for_molecular_container(atom.molecular_container,
|
|
min_pH=parameters.min_ligand_model_pka,
|
|
max_pH=parameters.max_ligand_model_pka)
|
|
|
|
|
|
if atom.marvin_pka:
|
|
return titratable_ligand_group(atom)
|
|
|
|
# Special case of oxygen in carboxyl group not assigned a pka value by marvin
|
|
if atom.sybyl_type == 'O.co2':
|
|
atom.charge = -1.0
|
|
other_oxygen = [o for o in atom.get_bonded_elements('C')[0].get_bonded_elements('O') if not o==atom][0]
|
|
atom.marvin_pka = other_oxygen.marvin_pka
|
|
return titratable_ligand_group(atom)
|
|
|
|
|
|
if atom.element in parameters.hydrogen_bonds.elements:
|
|
return non_titratable_ligand_group(atom)
|
|
|
|
return None
|
|
|
|
|
|
def is_ion_group(parameters, atom):
|
|
|
|
if atom.resName.strip() in parameters.ions.keys():
|
|
return Ion_group(atom)
|
|
|
|
return None
|