Structure of PDB 8g0e Chain B Binding Site BS01

Receptor Information
>8g0e Chain B (length=506) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADIEGAIEDYVSSFEEIGTVIDAGDGIAHVEGLPSVMTQELLEFPGGVLG
VALNLDEHSVGAVILGEFEKIEEGQQVKRTGEVLSVPVGDAFLGRVVNPL
GQPIDGQGDIAAETRRALELQAPSVVQRQSVSEPLQTGIKAIDAMTPIGR
GQRQLIIGDRKTGKTAVCVDTILNQREAWLTGDPKQQVRCVYVAIGQKGT
TIASVKRALEEGGAMEYTTIVAAPASDAAGFKWLAPYTGSAIGQHWMYNG
KHVLIVFDDLSKQADAYRAISLLLRRPPGREAFPGDVFYLHSRLLERCAK
LSDELGGGSMTGLPIIETKANDISAFIPTNVISITDGQCFLESDLFNQGV
RPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAFAAFASDLD
AASKAQLDRGARLVELLKQPQYSPLAVEEQVVAIFLGTQGHLDSVPVEDV
QRFESELLEHVKASHSDIFDGIRETKKLSEEAEEKLVSVINEFKKGFQAS
DGSSVV
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8g0e Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		R174 K175 G177 K178 T179 A180 F360 R365 Q435
Binding residue
(residue number reindexed from 1)		R160 K161 G163 K164 T165 A166 F346 R351 Q421
Annotation score5
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:8g0e, PDBe:8g0e, PDBj:8g0e
PDBsum8g0e
PubMed37377118
UniProtA0R202|ATPA_MYCS2 ATP synthase subunit alpha (Gene Name=atpA)

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