Structure of PDB 2qqe Chain A Binding Site BS02

Receptor Information
>2qqe Chain A (length=164) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKNGVEAHVIERP
EEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHK
QNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGEEEIDVGGQE
KYIAVCRDCYNTLK
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 A Residue 501 [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)		E84 Q86 F87 L111 T114 H115 T151 E160 I161 D162 V163 G164 Y169
Binding residue
(residue number reindexed from 1)		E68 Q70 F71 L95 T98 H99 T135 E143 I144 D145 V146 G147 Y152
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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