Structure of PDB 2qqe Chain B Binding Site BS02

Receptor Information
>2qqe Chain B (length=158) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKVEAHVIERPEE
MRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQN
PFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAIDVGGQEKYIAVC
RDCYNTLK
Ligand information
Ligand IDTHM
InChIInChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKeyIQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
FormulaC10 H14 N2 O5
NameTHYMIDINE;
DEOXYTHYMIDINE;
2'-DEOXYTHYMIDINE
ChEMBLCHEMBL52609
DrugBankDB04485
ZINCZINC000000025672
PDB chain2qqe Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qqe Quaternary structure change as a mechanism for the regulation of thymidine kinase 1-like enzymes.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M12 E84 Q86 F87 L111 T114 H115 F120 T151 I161 D162 G164 Y169
Binding residue
(residue number reindexed from 1)		M11 E66 Q68 F69 L93 T96 H97 F102 T133 I138 D139 G141 Y146
Annotation score5
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:0008270 zinc ion binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006259 DNA metabolic process
GO:0009157 deoxyribonucleoside monophosphate biosynthetic process
GO:0016310 phosphorylation
GO:0046104 thymidine metabolic process
GO:0071897 DNA biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qqe, PDBe:2qqe, PDBj:2qqe
PDBsum2qqe
PubMed18073106
UniProtQ9WYN2|KITH_THEMA Thymidine kinase (Gene Name=tdk)

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