Structure of PDB 1w2y Chain A Binding Site BS01

Receptor Information
>1w2y Chain A (length=226) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTNIEILENMLKLQQKLNDETNGLNWENGYTKEGKLISWRRCIYMECAEL
IDSFTWKHWKNISSLTNWENVRIEIVDIWHFILSLLLEEYNNKDFKAIAT
EVNAVSVFQDFCKEEEYPNEGDIYGILNDIELIIHKCSGFGFNLGELLST
YFTLAIKCGLNLEILYKTYIGKNVLNIFRQNNGYKDGSYKKTWNGKEDNE
VLAQILEQELDFDTIYKKLEECYKKA
Ligand information
Ligand IDDUN
InChIInChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1
InChIKeyCOFNIXBQVWFHTR-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(NP(=O)(O)O)O)O
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H15 N3 O10 P2
Name2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE;
2,4(1H,3H)-PYRIMIDINEDIONE;
1-[2-DEOXY-5-O-[HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-
ChEMBL
DrugBankDB03641
ZINC
PDB chain1w2y Chain A Residue 1230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1w2y The Crystal Structure of a Complex of Campylobacter Jejuni Dutpase with Substrate Analogue Sheds Light on the Mechanism and Suggests the "Basic Module" for Dimeric D(C/U)Tpases
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Q14 N18 N22 W39 E46 E49 D77 H80 F81 K175 N179 R182 Y187 K194
Binding residue
(residue number reindexed from 1)		Q14 N18 N22 W39 E46 E49 D77 H80 F81 K172 N176 R179 Y184 K191
Annotation score2
Enzymatic activity
Enzyme Commision number 3.6.1.23: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0004170 dUTP diphosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1w2y, PDBe:1w2y, PDBj:1w2y
PDBsum1w2y
PubMed15364583
UniProtQ0P8G4

[Back to BioLiP]