Structure of PDB 2ol1 Chain C Binding Site BS02

Receptor Information
>2ol1 Chain C (length=125) Species: 10245 (Vaccinia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSPVRFVKETNRAKSPTRQSPGAAGYDLYSAYDYTIPPGERQLIKTDISM
SMPKFCYGRIAPRSGLSLKGIDIGGGVIDEDYRGNIGVILINNGKCTFNV
NTGDRIAQLIYQRIYYPELEEVQSL
Ligand information
Ligand IDUMP
InChIInChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain2ol1 Chain C Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ol1 Structures of vaccinia virus dUTPase and its nucleotide complexes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G82 V83 I84 D85 Y88 G93
Binding residue
(residue number reindexed from 1)		G76 V77 I78 D79 Y82 G87
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A30 R69 G71 I77 D85
Catalytic site (residue number reindexed from 1) A24 R63 G65 I71 D79
Enzyme Commision number 3.6.1.23: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004170 dUTP diphosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006226 dUMP biosynthetic process
GO:0009117 nucleotide metabolic process
GO:0046081 dUTP catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2ol1, PDBe:2ol1, PDBj:2ol1
PDBsum2ol1
PubMed17452782
UniProtP17374|DUT_VACCW Deoxyuridine 5'-triphosphate nucleotidohydrolase (Gene Name=OPG046)

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