Structure of PDB 7jga Chain 8 Binding Site BS02

Receptor Information
>7jga Chain 8 (length=81) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNAIITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLF
TPFFITVGLVEAAYFINLAFMALFVFATPGL
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 chain7jga Chain 8 Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jga Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G62 E65 A66 Y68 F69
Binding residue
(residue number reindexed from 1)		G58 E61 A62 Y64 F65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0015078 proton transmembrane transporter activity
GO:0016787 hydrolase activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0033177 proton-transporting two-sector ATPase complex, proton-transporting domain
GO:0045263 proton-transporting ATP synthase complex, coupling factor F(o)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7jga, PDBe:7jga, PDBj:7jga
PDBsum7jga
PubMed33299175
UniProtA0R205

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