Structure of PDB 6fkh Chain A Binding Site BS01

Receptor Information
>6fkh Chain A (length=502) Species: 3562 (Spinacia oleracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIRADEISKIIRERIEGYNREVKVVNTGTVLQVGDGIARIHGLDEVMAGE
LVEFEEGTIGIALNLESNNVGVVLMGDGLMIQEGSSVKATGRIAQIPVSE
AYLGRVINALAKPIDGRGEITASESRLIESPAPGIMSRRSVYEPLQTGLI
AIDAMIPVGRGQRELIIGDRQTGKTAVATDTILNQQGQNVICVYVAIGQK
ASSVAQVVTNFQERGAMEYTIVVAETADSPATLQYLAPYTGAALAEYFMY
RERHTLIIYDDLSKQAQAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERA
AKLSSLLGEGSMTALPIVETQAGDVSAYIPTNVISITDGQIFLSADLFNA
GIRPAINVGISVSRVGSAAQIKAMKKVAGKLKLELAQFAELEAFAQFASD
LDKATQNQLARGQRLRELLKQPQSAPLTVEEQVMTIYTGTNGYLDSLELD
QVRKYLVELRTYVKTNKPEFQEIISSTKTFTEEAEALLKEAIQEQMERFL
LQ
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 chain6fkh 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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PDB6fkh Structure, mechanism, and regulation of the chloroplast ATP synthase.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		R172 Q173 G175 K176 T177 A178 F350 R355 P356 Q425
Binding residue
(residue number reindexed from 1)		R170 Q171 G173 K174 T175 A176 F348 R353 P354 Q423
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K176 Q201 K202 R366
Catalytic site (residue number reindexed from 1) K174 Q199 K200 R364
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:6fkh, PDBe:6fkh, PDBj:6fkh
PDBsum6fkh
PubMed29748256
UniProtP06450|ATPA_SPIOL ATP synthase subunit alpha, chloroplastic (Gene Name=atpA)

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