› 1tsm

X-ray diffraction
3Å resolution

L. CASEI THYMIDYLATE SYNTHASE WITH SPECIES SPECIFIC INHIBITOR

Released:
DOI: 10.2210/pdb1tsm/pdb
PDB entry 1tsm coloured by chain, front view.
PDB entry 1tsm coloured by chain, side view.
PDB entry 1tsm coloured by chain, top view.
Source organism: Lacticaseibacillus casei
Primary publication:
Structure-based design of inhibitors specific for bacterial thymidylate synthase.
Stout TJ, Tondi D, Rinaldi M, Barlocco D, Pecorari P, Santi DV, Kuntz ID, Stroud RM, Shoichet BK, Costi MP
Biochemistry 38 1607-17 (1999)
PMID: 9931028

Function and Biology Details

Reaction catalysed: 
5,10-methylenetetrahydrofolate + dUMP = dihydrofolate + dTMP
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-132544 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thymidylate synthase Chain: A
Molecule details ›
Chain: A
Length: 316 amino acids
Theoretical weight: 36.63 KDa
Source organism: Lacticaseibacillus casei
Expression system: Escherichia coli
UniProt:
  • Canonical: P00469 (Residues: 1-316; Coverage: 100%)
Gene name: thyA
Sequence domains: Thymidylate synthase
Structure domains: Thymidylate synthase/dCMP hydroxymethylase domain

Ligands and Environments

2 bound ligands:
Ligand PO4 1 x PO4
Ligand MR2 1 x MR2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH2R
Spacegroup: P6122
Unit cell:
a: 78.3Å b: 78.3Å c: 243.2Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.175 0.175 0.222
Expression system: Escherichia coli

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Citations

8 review citations

Implications of protein flexibility for drug discovery.
Teague SJ. (2003)
7 more

1 mention without citation

Perspective: Alchemical free energy calculations for drug discovery.
Mobley et al. (2012)