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Structure of PDB 7jgc Chain 9 Binding Site BS01

Receptor Information
>7jgc Chain 9 (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 chain7jgc Chain 9 Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jgc Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		E65 A66
Binding residue
(residue number reindexed from 1)		E61 A62
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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External links

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