Structure of PDB 6ynz Chain C1 Binding Site BS01

Receptor Information
>6ynz Chain C1 (length=513) Species: 5911 (Tetrahymena thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLSTGEASVVLAEKIKGITQQNDITEYGTVISIGDGIARVFGLTKVQAG
EMVEFKSGIRGMALNLETDNVGVVVLGNDRDIKEGDVVKRTGAIVDVPIG
EAMCGRVFDALGNPIDGLGPLKTTQRARVEIKAPGIIPRQSVRQPMQTGI
KCVDSLVPIGRGQRELIIGDRQTGKTAIAIDTILNQKEAFNTGDVKKQLY
CIYVAVGQKRSTIANLVSILKQHDCMKFTIVVCATASDAAPLQFLAPYSG
CAIGEFFRDNGKHALIIYDDLSKQAVAYRQMSLLLRRPPGREAYPGDVFY
LHSRLLERAAKMNDSLGGGSLTALPVIETQAGDVSAYIPTNVISITDGQI
FLETELFYKGIRPAINVGLSVSRVGSAAQIKAMKKIAGNLKLTLATYREL
AAFSQFGSDLDAKTQQQLNTGERLVEMLKQNQYTPMKVEEQVCIIFAGVK
GFLDALVTSEVLKFEKKFLEHVRTNHSALLKRIRDSGDLSEVDTNELNTI
IPLFIQEGGFKLK
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 chain6ynz Chain C1 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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PDB6ynz Type III ATP synthase is a symmetry-deviated dimer that induces membrane curvature through tetramerization.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Q203 G205 K206 T207 A208 F388 R393 Q463
Binding residue
(residue number reindexed from 1)		Q172 G174 K175 T176 A177 F357 R362 Q432
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K206 Q239 K240 R404
Catalytic site (residue number reindexed from 1) K175 Q208 K209 R373
Enzyme Commision number ?
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
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:0016020 membrane
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:6ynz, PDBe:6ynz, PDBj:6ynz
PDBsum6ynz
PubMed33093501
UniProtQ24HY8

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