Structure of PDB 8jr0 Chain 4 Binding Site BS01

Receptor Information
>8jr0 Chain 4 (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 IDUTI
InChIInChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
InChIKeyJJEGOJPMKLRSPJ-POURPWNDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
CACTVS 3.385COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@H](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
OpenEye OEToolkits 2.0.7CN(C)CC[C@@](c1cc(nc(c1)OC)OC)([C@H](c2cccc(c2F)OC)c3cc4cc(ccc4nc3OC)Br)O
OpenEye OEToolkits 2.0.7CN(C)CCC(c1cc(nc(c1)OC)OC)(C(c2cccc(c2F)OC)c3cc4cc(ccc4nc3OC)Br)O
FormulaC30 H33 Br F N3 O5
Name(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol;
TBAJ-587
ChEMBL
DrugBank
ZINC
PDB chain8jr0 Chain 4 Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jr0 Structure of Mycobacterium tuberculosis ATP synthase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E61 Y64 F65
Binding residue
(residue number reindexed from 1)		E61 Y64 F65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0015078 proton transmembrane transporter 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:8jr0, PDBe:8jr0, PDBj:8jr0
PDBsum8jr0
PubMed38961288
UniProtP9WPS1|ATPL_MYCTU ATP synthase subunit c (Gene Name=atpE)

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