Structure of PDB 2j9r Chain A Binding Site BS02

Receptor Information
>2j9r Chain A (length=178) Species: 260799 (Bacillus anthracis str. Sterne) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMYLINQNGWIEVICGSMFSGKSEELIRRVRRTQFAKQHAIVFKPCVKA
VPVSASKDIFKHITEEMDVIAIDEVQFFDGDIVEVVQVLANRGYRVIVAG
LDQDFRGLPFGQVPQLMAIAEHVTKLQAVCSACGSPASRTQRLIDGEPAA
FDDPIILVGASESYEPRCRHCHAVPTKQ
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 chain2j9r Chain A Residue 1195 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j9r Structural Studies of Thymidine Kinases from Bacillus Anthracis and Bacillus Cereus Provide Insights Into Quaternary Structure and Conformational Changes Upon Substrate Binding
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E89 F92 L116 D119 F120 F125 T155 I170 I171 L172 G174 Y179
Binding residue
(residue number reindexed from 1)		E74 F77 L101 D104 F105 F110 T140 I155 I156 L157 G159 Y164
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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2j9r, PDBe:2j9r, PDBj:2j9r
PDBsum2j9r
PubMed17288553
UniProtQ81JX0|KITH_BACAN Thymidine kinase (Gene Name=tdk)

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