Structure of PDB 3i7v Chain B Binding Site BS01

Receptor Information
>3i7v Chain B (length=134) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKEFSAGGVLFKDGEVLLIKTPSNVWSFPKGNIEPGEKPEETAVREVWE
ETGVKGEILDYIGEIHYWYTLKGERIFKTVKYYLMKYKEGEPRPSWEVKD
AKFFPIKEAKKLLKYKGDKEIFEKALKLKEKFKL
Ligand information
Ligand IDB4P
InChIInChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyYOAHKNVSNCMZGQ-XPWFQUROSA-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)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)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[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N
FormulaC20 H28 N10 O19 P4
NameBIS(ADENOSINE)-5'-TETRAPHOSPHATE
ChEMBLCHEMBL339385
DrugBank
ZINCZINC000096014967
PDB chain3i7v Chain A Residue 136 [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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PDB3i7v Free and ATP-bound structures of Ap(4)A hydrolase from Aquifex aeolicus V5
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M1 K2 K3 F5
Binding residue
(residue number reindexed from 1)		M1 K2 K3 F5
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004081 bis(5'-nucleosyl)-tetraphosphatase (asymmetrical) activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Biological Process
GO:0006167 AMP biosynthetic process
GO:0006754 ATP biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3i7v, PDBe:3i7v, PDBj:3i7v
PDBsum3i7v
PubMed20124691
UniProtO66548

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