Structure of PDB 2cje Chain A Binding Site BS01

Receptor Information
>2cje Chain A (length=258) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIPGAILHSLAELQDGLNAMIDPSWRAVRSLDNWALAITMESTELLDSYP
WKWWKNLNATPDLANVRIELVDIFHFSLSGAMQMRSTPDDEIPAASLKPL
KEVMTTFLPAKECTSDPYGFVFFPLTDTQNAIASFRNIIQLANAYRFDVI
IECIIYAAEDLGFNLVAYYIAKHTLNCIRQLSGYKDGSYVKVNNGVEDNS
LLHNCIKDVSLDEVLDADKYVQAWNSIMANVYEAFQIKESDRKDAERWFA
LAKENRLA
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 chain2cje Chain A Residue 1266 [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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PDB2cje The Crystal Structure of the Leishmania Major Deoxyuridine Triphosphate Nucleotidohydrolase in Complex with Nucleotide Analogues, Dump, and Deoxyuridine.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		I28 E48 E51 D79 H82 F83 K179 N183 R186 Y191 K198
Binding residue
(residue number reindexed from 1)		I21 E41 E44 D72 H75 F76 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
Cellular Component
GO:0005654 nucleoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2cje, PDBe:2cje, PDBj:2cje
PDBsum2cje
PubMed21454646
UniProtO15826

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