Structure of PDB 8j0s Chain 9 Binding Site BS02

Receptor Information
>8j0s Chain 9 (length=81) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPTIAAGALIGGGLIMAGGAIGAGIGDGVAGNALISGVARQPEAQGRLF
TPFFITVGLVEAAYFINLAFMALFVFATPVK
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 chain8j0s Chain 9 Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8j0s Structure of Mycobacterium tuberculosis ATP synthase
Resolution2.58 Å
Binding residue
(original residue number in PDB)		E61 A62 Y64 F65 L68
Binding residue
(residue number reindexed from 1)		E61 A62 Y64 F65 L68
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
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: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:8j0s, PDBe:8j0s, PDBj:8j0s
PDBsum8j0s
PubMed38961288
UniProtP9WPS1|ATPL_MYCTU ATP synthase subunit c (Gene Name=atpE)

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