Structure of PDB 8g0e Chain 9 Binding Site BS01

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 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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PDB8g0e Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E65 A66 Y68 F69 L72
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: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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