Structure of PDB 7tmr Chain E Binding Site BS01

Receptor Information
>7tmr Chain E (length=593) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGAIYSVSGPVVIAENMIGCAMYELVKVGHDNLVGEVIRIDGDKATIQVY
EETAGLTVGDPVLRTGKPLSVELGPGLMETIYDGIQRPLKAIKEESQSIY
IPRGIDTPALDRTIKWQFTPGKFQVGDHISGGDIYGSVFENSLISSHKIL
LPPRSRGTITWIAPAGEYTLDEKILEVEFDGKKSDFTLYHTWPVRVPRPV
TEKLSADYPLLTGQRVLDALFPCVQGGTTCIPGAFGCGKTVISQSLSKYS
NSDAIIYVGCGERGNEMAEVLMEFPELYTEMSGTKEPIMKRTTLVANTSN
MPVAAREASIYTGITLAEYFRDQGKNVSMIADSSSRWAEALREISGRLGE
MPADQGFPAYLGAKLASFYERAGKAVALGSPDRTGSVSIVAAVSPAGGDF
SDPVTTATLGITQVFWGLDKKLAQRKHFPSINTSVSYSKYTNVLNKFYDS
NYPEFPVLRDRMKEILSNAEELEQVVQLVGKSALSDSDKITLDVATLIKE
DFLQQNGYSTYDAFCPIWKTFDMMRAFISYHDEAQKAVANGANWSKLADS
TGDVKHAVSSSKFFEPSRGEKEVHGEFEKLLSTMQERFAESTD
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7tmr Chain E Residue 701 [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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PDB7tmr Coordinated conformational changes in the V 1 complex during V-ATPase reversible dissociation.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F258 G259 C260 G261 K262 T263 V264 F451 N529
Binding residue
(residue number reindexed from 1)		F235 G236 C237 G238 K239 T240 V241 F428 N506
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.-.-
7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0033180 proton-transporting V-type ATPase, V1 domain

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7tmr, PDBe:7tmr, PDBj:7tmr
PDBsum7tmr
PubMed35469063
UniProtP17255|VATA_YEAST V-type proton ATPase catalytic subunit A (Gene Name=VMA1)

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