Structure of PDB 1osn Chain D Binding Site BS01

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1osn Chain D Residue 3400 [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)		G22 I23 G24 K25 T26 T27 R183
Binding residue
(residue number reindexed from 1)		G15 I16 G17 K18 T19 T20 R168
Annotation score5
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

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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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