Structure of PDB 8g09 Chain A Binding Site BS01

Receptor Information
>8g09 Chain A (length=514) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAADIEGAIEDYVSSFSADTEREEIGTVIDAGDGIAHVEGLPSVMTQELL
EFPGGVLGVALNLDEHSVGAVILGEFEKIEEGQQVKRTGEVLSVPVGDAF
LGRVVNPLGQPIDGQGDIAAETRRALELQAPSVVQRQSVSEPLQTGIKAI
DAMTPIGRGQRQLIIGDRKTGKTAVCVDTILNQREAWLTGDPKQQVRCVY
VAIGQKGTTIASVKRALEEGGAMEYTTIVAAPASDAAGFKWLAPYTGSAI
GQHWMYNGKHVLIVFDDLSKQADAYRAISLLLRRPPGREAFPGDVFYLHS
RLLERCAKLSDELGGGSMTGLPIIETKANDISAFIPTNVISITDGQCFLE
SDLFNQGVRPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAF
AAFASDLDAASKAQLDRGARLVELLKQPQYSPLAVEEQVVAIFLGTQGHL
DSVPVEDVQRFESELLEHVKASHSDIFDGIRETKKLSEEAEEKLVSVINE
FKKGFQASDGSSVV
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 chain8g09 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g09 Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		K175 T176 G177 K178 A180
Binding residue
(residue number reindexed from 1)		K169 T170 G171 K172 A174
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:8g09, PDBe:8g09, PDBj:8g09
PDBsum8g09
PubMed37377118
UniProtA0R202|ATPA_MYCS2 ATP synthase subunit alpha (Gene Name=atpA)

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