› 1jg0

X-ray diffraction
2Å resolution

Crystal structure of Escherichia coli thymidylate synthase complexed with 2'-deoxyuridine-5'-monophosphate and N,O-didansyl-L-tyrosine

Released:
DOI: 10.2210/pdb1jg0/pdb
PDB entry 1jg0 coloured by chain, front view.
PDB entry 1jg0 coloured by chain, side view.
PDB entry 1jg0 coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase.
Fritz TA, Tondi D, Finer-Moore JS, Costi MP, Stroud RM
Chem Biol 8 981-95 (2001)
PMID: 11590022

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-141681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thymidylate synthase Chains: A, B
Molecule details ›
Chains: A, B
Length: 264 amino acids
Theoretical weight: 30.39 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A884 (Residues: 1-264; Coverage: 100%)
Gene names: JW2795, b2827, thyA
Sequence domains: Thymidylate synthase
Structure domains: Thymidylate synthase/dCMP hydroxymethylase domain

Ligands and Environments

2 bound ligands:
Ligand UMP 2 x UMP
Ligand DDT 2 x DDT
1 modified residue:
Ligand CXM 2 x CXM

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P212121
Unit cell:
a: 53.797Å b: 87.062Å c: 127.461Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.212 0.212 0.25
Expression system: Escherichia coli

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Citations

6 review citations

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

2 mentions without citation

Ribosomal dynamics inferred from variations in experimental measurements.
Gabashvili et al. (2003)
1 more