Structure of PDB 2vhq Chain A Binding Site BS01

Receptor Information
>2vhq Chain A (length=302) Species: 161736 (Pseudomonas phage phi12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIHLYDAKSFAKLRAAQYAAFHTDAPGSWFDHTSGVLESVEDGTPVLAIG
VESGDAIVFDKNAQRIVAYKEKSVKAEDGSVSVVQVENGFMKQGHRGWLV
DLTGELVGCSPVVAEFGGHRYASGMVIVTGKGNSGKTPLVHALGEALGGK
DKYATVRFGEPLSGYNTDFNVFVDDIARAMLQHRVIVIDSLKNVIISRGA
FDLLSDIGAMAASRGCVVIASLNPTSNDDKIVELVKEASRANSTSLVIST
DVDGEWQVLTRTGEGLQRLTHTLQTSYGEHSVLTIHTSQTVIKNDELESV
LR
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 chain2vhq Chain A Residue 1327 [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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PDB2vhq Structural Basis of Mechanochemical Coupling in a Hexameric Molecular Motor.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G135 K136 T137 P138 N234 Y288 S292
Binding residue
(residue number reindexed from 1)		G135 K136 T137 P138 N223 Y277 S281
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.85,Kd=140uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0019072 viral genome packaging

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vhq, PDBe:2vhq, PDBj:2vhq
PDBsum2vhq
PubMed18057007
UniProtQ94M05

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