Structure of PDB 6vol Chain B Binding Site BS01

Receptor Information
>6vol Chain B (length=501) Species: 3562 (Spinacia oleracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRADEISKIIRERIEGYNREVKVVNTGTVLQVGDGIARIHGLDEVMAGEL
VEFEEGTIGIALNLESNNVGVVLMGDGLMIQEGSSVKATGRIAQIPVSEA
YLGRVINALAKPIDGRGEITASESRLIESPAPGIMSRRSVYEPLQTGLIA
IDAMIPVGRGQRELIIGDRQTGKTAVATDTILNQQGQNVICVYVAIGQKA
SSVAQVVTNFQERGAMEYTIVVAETADSPATLQYLAPYTGAALAEYFMYR
ERHTLIIYDDLSKQAQAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERAA
KLSSLLGEGSMTALPIVETQAGDVSAYIPTNVISITDGQIFLSADLFNAG
IRPAINVGISVSRVGSAAQIKAMKKVAGKLKLELAQFAELEAFAQFASDL
DKATQNQLARGQRLRELLKQPQSAPLTVEEQVMTIYTGTNGYLDSLELDQ
VRKYLVELRTYVKTNKPEFQEIISSTKTFTEEAEALLKEAIQEQMERFLL
Q
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 chain6vol Chain B Residue 601 [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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PDB6vol Structural basis of redox modulation on chloroplast ATP synthase.
Resolution4.06 Å
Binding residue
(original residue number in PDB)		Q173 T174 G175 K176 T177 A178 E321 R355 P356 Q425
Binding residue
(residue number reindexed from 1)		Q170 T171 G172 K173 T174 A175 E318 R352 P353 Q422
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K176 Q201 K202 R366
Catalytic site (residue number reindexed from 1) K173 Q198 K199 R363
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:0009507 chloroplast
GO:0009535 chloroplast thylakoid membrane
GO:0009579 thylakoid
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6vol, PDBe:6vol, PDBj:6vol
PDBsum6vol
PubMed32879423
UniProtP06450|ATPA_SPIOL ATP synthase subunit alpha, chloroplastic (Gene Name=atpA)

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