› 1mrn

X-ray diffraction
2.45Å resolution

CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH BISUBSTRATE INHIBITOR (TP5A)

Released:
DOI: 10.2210/pdb1mrn/pdb
PDB entry 1mrn coloured by chain, front view.
PDB entry 1mrn coloured by chain, side view.
PDB entry 1mrn coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Enzymatic and structural analysis of inhibitors designed against Mycobacterium tuberculosis thymidylate kinase. New insights into the phosphoryl transfer mechanism.
Haouz A, Vanheusden V, Munier-Lehmann H, Froeyen M, Herdewijn P, Van Calenbergh S, Delarue M
J Biol Chem 278 4963-71 (2003)
PMID: 12454011

Function and Biology Details

Reaction catalysed: 
ATP + dTMP = ADP + dTDP
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161736 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thymidylate kinase Chain: A
Molecule details ›
Chain: A
Length: 214 amino acids
Theoretical weight: 22.66 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WKE1 (Residues: 1-214; Coverage: 100%)
Gene names: Rv3247c, tmk
Sequence domains: Thymidylate kinase
Structure domains: P-loop containing nucleotide triphosphate hydrolases

Ligands and Environments

3 bound ligands:
Ligand SO4 2 x SO4
Ligand MG 1 x MG
Ligand T5A 1 x T5A
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P6522
Unit cell:
a: 75.46Å b: 75.46Å c: 133.34Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.239 0.236 0.284
Expression system: Escherichia coli

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Citations

4 review citations

Antituberculosis drugs: ten years of research.
Janin YL. (2007)
3 more

1 mention without citation

Data Intensive Genome Level Analysis for Identifying Novel, Non-Toxic Drug Targets for Multi Drug Resistant Mycobacterium tuberculosis.
Kaur et al. (2017)