Structure of PDB 4v1f Chain A Binding Site BS01

Receptor Information
>4v1f Chain A (length=86) Species: 1771 (Mycolicibacterium phlei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQ
GRLFTPFFITVGLVEAAYFINLAFMALFVFATPGLQ
Ligand information
Ligand IDBQ1
InChIInChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
InChIKeyQUIJNHUBAXPXFS-XLJNKUFUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O
CACTVS 3.385COc1nc2ccc(Br)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45
CACTVS 3.385COc1nc2ccc(Br)cc2cc1[CH](c3ccccc3)[C](O)(CCN(C)C)c4cccc5ccccc45
ACDLabs 12.01Brc1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc4ccc5)CCN(C)C
OpenEye OEToolkits 1.7.6CN(C)CCC(c1cccc2c1cccc2)(C(c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O
FormulaC32 H31 Br N2 O2
NameBedaquiline
ChEMBLCHEMBL376488
DrugBankDB08903
ZINCZINC000004655029
PDB chain4v1f Chain A Residue 1087 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4v1f Structure of the mycobacterial ATP synthase Fo rotor ring in complex with the anti-TB drug bedaquiline.
Resolution1.697 Å
Binding residue
(original residue number in PDB)		G62 E65 A66 F69
Binding residue
(residue number reindexed from 1)		G62 E65 A66 F69
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50~20nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 17 21:28:08 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()
   1435     title=pdb2title(pdbid)
   1436     if bs.startswith("BS"):
=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)
   1438     else:
   1439         if lig3:
pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4v1f', asym_id = 'A', bs = 'BS01', title = 'Structure of the mycobacterial ATP synthase Fo r...ing in complex with the anti-TB drug bedaquiline.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4v1f', asym_id='A', bs='BS01', title='Structure of the mycobacterial ATP synthase Fo r...ing in complex with the anti-TB drug bedaquiline.')
   1295         display_ec(ec,csaOrig,csaRenu)
   1296     if go:
=> 1297         display_go(go,uniprot,pdbid,asym_id)
   1298     return pubmed,uniprot
   1299 
global display_go = <function display_go>, go = '0015078,0015986,0033177,0045263,1902600', uniprot = '', pdbid = '4v1f', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0015078,0015986,0033177,0045263,1902600', uniprot='', pdbid='4v1f', asym_id='A')
    480         '''.replace("$namespace_link",namespace_link
    481           ).replace("$namespace",namespace
=>  482           ).replace("$uniprot",u
    483         ))
    484         for l,(term,name) in enumerate(go2aspect[Aspect]):
u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>