Structure of PDB 8fl8 Chain E Binding Site BS01

Receptor Information
>8fl8 Chain E (length=473) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPITGKVTAVIGAIVDVHFEQSELPAILNALEIKTPQGKLVLEVAQHLG
ENTVRTIAMDGTEGLVRGEKVLDTGGPISVPVGRETLGRIINVIGEPIDE
RGPIKSKLRKPIHADPPSFAEQSTSAEILETGIKVVDLLAPYARGGKIGL
FGGAGVGKTVFIQELINNIAKAHGGFSVFTGVGERTREGNDLYREMKETG
VINLEGESKVALVFGQMNEPPGARARVALTGLTIAEYFRDEEGQDVLLFI
DNIFRFTQAGSEVSALLGRIPSAVGYQPTLATDMGLLQERITTTKKGSVT
SVQAVYVPADDLTDPAPATTFAHLDATTVLSRGISELGIYPAVDPLDSKS
RLLDAAVVGQEHYDVASKVQETLQTYKSLQDIIAILGMDELSEQDKLTVE
RARKIQRFLSQPFAVAEVFTGIPGKLVRLKDTVASFKAVLEGKYDNIPEH
AFYMVGGIEDVVAKAEKLAAEAN
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 chain8fl8 Chain E Residue 501 [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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PDB8fl8 Yeast ATP Synthase structure in presence of MgATP
Resolution4.2 Å
Binding residue
(original residue number in PDB)		G160 V161 G162 K163 T164 V165 R190 Y345 F418 A421 F424 T425
Binding residue
(residue number reindexed from 1)		G155 V156 G157 K158 T159 V160 R185 Y340 F413 A416 F419 T420
Annotation score5
Enzymatic activity
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
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:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005758 mitochondrial intermembrane space
GO:0005829 cytosol
GO:0016020 membrane
GO:0045259 proton-transporting ATP synthase complex
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)
GO:0045267 proton-transporting ATP synthase, catalytic core

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8fl8, PDBe:8fl8, PDBj:8fl8
PDBsum8fl8
PubMed38316880
UniProtP00830|ATPB_YEAST ATP synthase subunit beta, mitochondrial (Gene Name=ATP2)

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