Structure of PDB 8g0e Chain 9 Binding Site BS02

Receptor Information
>8g0e Chain 9 (length=81) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNAIITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLF
TPFFITVGLVEAAYFINLAFMALFVFATPGL
Ligand information
Ligand IDYGR
InChIInChI=1S/C31H37BrN4O7/c1-36(2)12-11-31(37,19-15-24(38-3)34-25(16-19)39-4)27(21-17-26(40-5)35-30(43-8)28(21)41-6)22-14-18-13-20(32)9-10-23(18)33-29(22)42-7/h9-10,13-17,27,37H,11-12H2,1-8H3/t27-,31-/m1/s1
InChIKeyHHDDKDPLFXIPBX-DLFZDVPBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1nc(cc(c1OC)C(c1cc2cc(Br)ccc2nc1OC)C(O)(CCN(C)C)c1cc(OC)nc(OC)c1)OC
OpenEye OEToolkits 2.0.7CN(C)CCC(c1cc(nc(c1)OC)OC)(C(c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O
OpenEye OEToolkits 2.0.7CN(C)CC[C@@](c1cc(nc(c1)OC)OC)([C@@H](c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O
CACTVS 3.385COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC
CACTVS 3.385COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC
FormulaC31 H37 Br N4 O7
Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol
ChEMBLCHEMBL4553146
DrugBank
ZINC
PDB chain8g0e 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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PDB8g0e Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L63 A67 I70
Binding residue
(residue number reindexed from 1)		L59 A63 I66
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:8g0e, PDBe:8g0e, PDBj:8g0e
PDBsum8g0e
PubMed37377118
UniProtA0R205

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