Structure of PDB 2j87 Chain C Binding Site BS01

Receptor Information
>2j87 Chain C (length=163) Species: 10245 (Vaccinia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDDKNNFEALEA
TKLCDVLQSITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTF
QRKPFNNILNLLILSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGN
DMYQSVCRKCYVG
Ligand information
Ligand IDTTP
InChIInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyNHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O14 P3
NameTHYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL363559
DrugBankDB02452
ZINCZINC000008215959
PDB chain2j87 Chain C Residue 300 [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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PDB2j87 Structure of Vaccinia Virus Thymidine Kinase in Complex with Dttp: Insights for Drug Design.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		M13 F14 S15 G16 K17 S18 D82 E83 F86 L109 F113 I157 E158 I159 I160 G161 Y166
Binding residue
(residue number reindexed from 1)		M10 F11 S12 G13 K14 S15 D69 E70 F73 L96 F100 I144 E145 I146 I147 G148 Y153
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.85,IC50=14uM
Enzymatic activity
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
GO:0046872 metal ion binding
Biological Process
GO:0009157 deoxyribonucleoside monophosphate biosynthetic process
GO:0016310 phosphorylation
GO:0046104 thymidine metabolic process
GO:0071897 DNA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2j87, PDBe:2j87, PDBj:2j87
PDBsum2j87
PubMed17062140
UniProtO57203|KITH_VACCA Thymidine kinase (Gene Name=OPG101)

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