Structure of PDB 1osn Chain D Binding Site BS02

Receptor Information
>1osn Chain D (length=315) Species: 10335 (Human alphaherpesvirus 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKMGVLRIYLDGAYGIGKTTAAEEFLHHFAITPNRILLIGEPLSYWRNLA
GEDAICGIYGTQTRRLNGDVSPEDAQRLTAHFQSLFCSPHAIMHAKISAL
MDTSTEPYKIMLSDRHPIASTICFPLSRYLVGDMSPAALPGLLFTLPAEP
PGTNLVVCTVSLPSHLSRVTVNLPFVMVLRNVYIMLINTIIFLKTNNWHA
GWNTLSFCNDVFKQKLQKSECIKLREVPGIEDTLFAVLKLPELCGEFGNI
LPLWAWGMETLSNCLRSMSPFVLSLEQTPQHAAQELKTLLPQMTPANMSS
GAWNILKELVNAVQD
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 chain1osn Chain D Residue 3500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1osn Crystal structure of varicella zoster virus thymidine kinase
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y21 E48 W53 I62 Y66 Q90 F93 R130 S135 F139
Binding residue
(residue number reindexed from 1)		Y14 E41 W46 I55 Y59 Q83 F86 R115 S120 F124
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K25 E48 D129 R130
Catalytic site (residue number reindexed from 1) K18 E41 D114 R115
Enzyme Commision number 2.7.1.21: thymidine kinase.
Gene Ontology
Molecular Function
GO:0004797 thymidine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006230 TMP biosynthetic process
GO:0009157 deoxyribonucleoside monophosphate biosynthetic process
GO:0016310 phosphorylation
GO:0071897 DNA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1osn, PDBe:1osn, PDBj:1osn
PDBsum1osn
PubMed12686543
UniProtP0C0E6|KITH_VZVO Thymidine kinase (Gene Name=TK)

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