Structure of PDB 2w0s Chain A Binding Site BS03

Receptor Information
>2w0s Chain A (length=203) Species: 10249 (Vaccinia virus Copenhagen) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRGALIVFEGLDKSGKTTQCMNIMESIPANTIKYLNFPQRSTVTGKMIDD
YLTRKKTYNDHIVNLLFCANRWEFASFIQEQLEQGITLIVDRYAFSGVAY
AAAKGASMTLSKSYESGLPKPDLVIFLESGSKEINRNVGEEIYEDVTFQQ
KVLQEYKKMIEEGDIHWQIISSEFEEDVKKELIKNIVIEAIHTVTGPVGQ
LWM
Ligand information
Ligand IDBVP
InChIInChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyLKWCVKAHHUJPQO-PIXDULNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(\C=C\Br)C(=O)NC2=O
ACDLabs 10.04Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
FormulaC11 H14 Br N2 O8 P
Name(E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE;
BVDU-MP
ChEMBLCHEMBL1231519
DrugBankDB04438
ZINC
PDB chain2w0s Chain A Residue 1207 [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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PDB2w0s Crystal Structure of Poxvirus Thymidylate Kinase: An Unexpected Dimerization Has Implications for Antiviral Therapy
Resolution2.918 Å
Binding residue
(original residue number in PDB)		D13 L53 N65 F68 R72 R93 G98 Y101 A102 Y144
Binding residue
(residue number reindexed from 1)		D12 L52 N64 F67 R71 R92 G97 Y100 A101 Y143
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=3.30,Kd=0.5mM
Enzymatic activity
Enzyme Commision number 2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0004550 nucleoside diphosphate kinase activity
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006227 dUDP biosynthetic process
GO:0006233 dTDP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2w0s, PDBe:2w0s, PDBj:2w0s
PDBsum2w0s
PubMed18971333
UniProtP68693|KTHY_VACCC Thymidylate kinase (Gene Name=OPG178)

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