Structure of PDB 7khr Chain C Binding Site BS02

Receptor Information
>7khr Chain C (length=600) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKESTFGYVHGVSGPVVTACDMAGAAMYELVRVGHSELVGEIIRLEGDMA
TIQVYEETSGVSVGDPVLRTGKPLSVELGPGIMGAIFDGIQRPLSDISSQ
TQSIYIPRGVNVSALSRDVKWDFTPCKNLRVGSHITGGDIYGIVNENSLI
KHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGIKEKFSMVQVWPVR
QVRPVTEKLPANHPLLTGQRVLDALFPCVQGGTTAIPGAFGCGKTVISQS
LSKYSNSDVIIYVGCGERGNEMSEVLRDFPELTMEVDGKVESIMKRTALV
ANTSNMPVAAREASIYTGITLSEYFRDMGYHVSMMADSTSRWAEALREIS
GRLAEMPADSGYPAYLGARLASFYERAGRVKCLGNPEREGSVSIVGAVSP
PGGDFSDPVTSATLGIVQVFWGLDKKLAQRKHFPSVNWLISYSKYMRALD
EYYDKHFTEFVPLRTKAKEILQEEEDLAEIVQLVGKASLAETDKITLEVA
KLIKDDFLQQNGYTPYDRFCPFYKTVGMLSNMIAFYDMARRAVETTAQSD
NKITWSIIREHMGEILYKLSSMKFKDPVKDGEAKIKADYAQLLEDMQNAF
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 chain7khr Chain C Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7khr Molecular basis of V-ATPase inhibition by bafilomycin A1.
Resolution3.62 Å
Binding residue
(original residue number in PDB)		G255 K256 T257 V258 R280 F445 Y525
Binding residue
(residue number reindexed from 1)		G243 K244 T245 V246 R268 F433 Y513
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K256 E279 R280 K456
Catalytic site (residue number reindexed from 1) K244 E267 R268 K444
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
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:0006879 intracellular iron ion homeostasis
GO:0015986 proton motive force-driven ATP synthesis
GO:0036295 cellular response to increased oxygen levels
GO:0045851 pH reduction
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0000221 vacuolar proton-transporting V-type ATPase, V1 domain
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030133 transport vesicle
GO:0030665 clathrin-coated vesicle membrane
GO:0031410 cytoplasmic vesicle
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:7khr, PDBe:7khr, PDBj:7khr
PDBsum7khr
PubMed33741963
UniProtP31404|VATA_BOVIN V-type proton ATPase catalytic subunit A (Gene Name=ATP6V1A)

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