Structure of PDB 6vmb Chain A Binding Site BS01

Receptor Information
>6vmb Chain A (length=501) Species: 3562 (Spinacia oleracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADEISKIIRERIEGYNREVKVVNTGTVLQVGDGIARIHGLDEVMAGELVE
FEEGTIGIALNLESNNVGVVLMGDGLMIQEGSSVKATGRIAQIPVSEAYL
GRVINALAKPIDGRGEITASESRLIESPAPGIMSRRSVYEPLQTGLIAID
AMIPVGRGQRELIIGDRQTGKTAVATDTILNQQGQNVICVYVAIGQKASS
VAQVVTNFQERGAMEYTIVVAETADSPATLQYLAPYTGAALAEYFMYRER
HTLIIYDDLSKQAQAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERAAKL
SSLLGEGSMTALPIVETQAGDVSAYIPTNVISITDGQIFLSADLFNAGIR
PAINVGISVSRVGSAAQIKAMKKVAGKLKLELAQFAELEAFAQFASDLDK
ATQNQLARGQRLRELLKQPQSAPLTVEEQVMTIYTGTNGYLDSLELDQVR
KYLVELRTYVKTNKPEFQEIISSTKTFTEEAEALLKEAIQEQMERFLLQE
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 chain6vmb Chain A 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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PDB6vmb Structural basis of redox modulation on chloroplast ATP synthase.
Resolution5.23 Å
Binding residue
(original residue number in PDB)		Q173 T174 G175 K176 T177 A178 F350 R355 Q425
Binding residue
(residue number reindexed from 1)		Q168 T169 G170 K171 T172 A173 F345 R350 Q420
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K176 Q201 K202 R366
Catalytic site (residue number reindexed from 1) K171 Q196 K197 R361
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
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Cellular Component
External links
PDB RCSB:6vmb, PDBe:6vmb, PDBj:6vmb
PDBsum6vmb
PubMed32879423
UniProtP06450|ATPA_SPIOL ATP synthase subunit alpha, chloroplastic (Gene Name=atpA)

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