Structure of PDB 2j9r Chain A Binding Site BS01

Receptor Information

>2j9r Chain A (length=178) Species: 260799 (Bacillus anthracis str. Sterne)

SHMYLINQNGWIEVICGSMFSGKSEELIRRVRRTQFAKQHAIVFKPCVKA
VPVSASKDIFKHITEEMDVIAIDEVQFFDGDIVEVVQVLANRGYRVIVAG
LDQDFRGLPFGQVPQLMAIAEHVTKLQAVCSACGSPASRTQRLIDGEPAA
FDDPIILVGASESYEPRCRHCHAVPTKQ

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 2j9r Chain A Residue 1194

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2j9r Structural Studies of Thymidine Kinases from Bacillus Anthracis and Bacillus Cereus Provide Insights Into Quaternary Structure and Conformational Changes Upon Substrate Binding
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): C145 C148 C183 C186
• Binding residue (residue number reindexed from 1): C130 C133 C168 C171
• Annotation score: 1

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

External links

• PDB: RCSB:2j9r, PDBe:2j9r, PDBj:2j9r
• PDBsum: 2j9r
• PubMed: 17288553
• UniProt: Q81JX0|KITH_BACAN Thymidine kinase (Gene Name=tdk)