Structure of PDB 8g0a Chain B Binding Site BS02

Receptor Information
>8g0a Chain B (length=507) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADIEGAIEDYVSSFEEIGTVIDAGDGIAHVEGLPSVMTQELLEFPGGVL
GVALNLDEHSVGAVILGEFEKIEEGQQVKRTGEVLSVPVGDAFLGRVVNP
LGQPIDGQGDIAAETRRALELQAPSVVQRQSVSEPLQTGIKAIDAMTPIG
RGQRQLIIGDRKTGKTAVCVDTILNQREAWLTGDPKQQVRCVYVAIGQKG
TTIASVKRALEEGGAMEYTTIVAAPASDAAGFKWLAPYTGSAIGQHWMYN
GKHVLIVFDDLSKQADAYRAISLLLRRPPGREAFPGDVFYLHSRLLERCA
KLSDELGGGSMTGLPIIETKANDISAFIPTNVISITDGQCFLESDLFNQG
VRPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAFAAFASDL
DAASKAQLDRGARLVELLKQPQYSPLAVEEQVVAIFLGTQGHLDSVPVED
VQRFESELLEHVKASHSDIFDGIRETKKLSEEAEEKLVSVINEFKKGFQA
SDGSSVV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain8g0a Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g0a Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T179 D272
Binding residue
(residue number reindexed from 1)		T166 D259
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:0032559 adenyl ribonucleotide binding
GO:0043531 ADP binding
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:8g0a, PDBe:8g0a, PDBj:8g0a
PDBsum8g0a
PubMed37377118
UniProtA0R202|ATPA_MYCS2 ATP synthase subunit alpha (Gene Name=atpA)

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