Structure of PDB 8g08 Chain D Binding Site BS01

Receptor Information
>8g08 Chain D (length=464) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAGRVVRITGPVVDVEFPRGSVPELFNALHAEITFGALAKTLTLEVAQHL
GDSLVRCISMQPTDGLVRGVEVTDTGASISVPVGDGVKGHVFNALGDCLD
DPGYGKDFEHWSIHRKPPAFSDLEPRTEMLETGLKVVDLLTPYVRGGKIA
LFGGAGVGKTVLIQEMINRIARNFGGTSVFAGVGERTREGNDLWVELADA
NVLKDTALVFGQMDEPPGTRMRVALSALTMAEFFRDEQGQDVLLFIDNIF
RFTQAGSEVSTLLGRMPSAVGYQPTLADEMGELQERITSTRGRSITSMQA
VYVPADDYTDPAPATTFAHLDATTELSRAVFSKGIFPAVDPLASSSTILD
PAIVGDEHYRVAQEVIRILQRYKDLQDIIAILGIDELSEEDKQLVNRARR
IERFLSQNMMAAEQFTGQPGSTVPLKETIEAFDKLTKGEFDHLPEQAFFL
IGGLDDLAKKAESL
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain8g08 Chain D Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g08 Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G163 G165 K166 T167
Binding residue
(residue number reindexed from 1)		G156 G158 K159 T160
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0045259 proton-transporting ATP synthase complex
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g08, PDBe:8g08, PDBj:8g08
PDBsum8g08
PubMed37377118
UniProtA0R200|ATPB_MYCS2 ATP synthase subunit beta (Gene Name=atpD)

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