Structure of PDB 7v3w Chain A Binding Site BS01

Receptor Information
>7v3w Chain A (length=374) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPGSLVVVGGTYEPWLPVLEKVGWRCTQVADLRKPDALFVETGPCIGIV
DLSHDEFSLNGIANLVSSHKQVRWLAFIREAQLSSDTICQFIVNFCIDFF
TAPIPDAQLLSTIGHQLGMLKLEKKVWPHFGSAGNMGLIGESMPMKRLRD
QIKRIGPTDVSILIYGESGTGKETVAKAIHKTSSRAQKPFISVNCRAMSE
KRLESELFGLGETEEGQQPFLLQADGGTLLLNDILTLPKSQQLNLLRFLQ
EGTVETRQGVRAVDVRILAANSSDIEKALIDGDFNEELYHYINVLRINVP
SLKERASDIVLLAKHFLQEYSKEYNAQARSFSDDAVRGLTRYHWPGNVRE
LMNQIKRVVLMSDTVVLDESQLDL
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 chain7v3w Chain A 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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PDB7v3w Crystal Structure of VpsR Revealed Novel Dimeric Architecture and c-di-GMP Binding Site: Mechanistic Implications in Oligomerization, ATPase Activity and DNA Binding.
Resolution3.205 Å
Binding residue
(original residue number in PDB)		S176 G177 K180 E181 D241 R357
Binding residue
(residue number reindexed from 1)		S168 G169 K172 E173 D233 R349
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008134 transcription factor binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:7v3w, PDBe:7v3w, PDBj:7v3w
PDBsum7v3w
PubMed34774564
UniProtQ9KU59

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