› 2aaz

X-ray diffraction
2.08Å resolution

Cryptococcus neoformans thymidylate synthase complexed with substrate and an antifolate

Released:
DOI: 10.2210/pdb2aaz/pdb
PDB entry 2aaz coloured by chain, ensemble of 4 models, front view.
PDB entry 2aaz coloured by chain, ensemble of 4 models, side view.
PDB entry 2aaz coloured by chain, ensemble of 4 models, top view.
Source organism: Cryptococcus neoformans
Primary publication:
The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Finer-Moore JS, Anderson AC, O'Neil RH, Costi MP, Ferrari S, Krucinski J, Stroud RM
Acta Crystallogr D Biol Crystallogr 61 1320-34 (2005)
PMID: 16204883

Function and Biology Details

Reaction catalysed: 
5,10-methylenetetrahydrofolate + dUMP = dihydrofolate + dTMP
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-143546 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thymidylate synthase Chains: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
Molecule details ›
Chains: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
Length: 317 amino acids
Theoretical weight: 35.91 KDa
Source organism: Cryptococcus neoformans
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P0CS12 (Residues: 1-317; Coverage: 100%)
Gene names: CNJ01230, TMP1
Sequence domains: Thymidylate synthase
Structure domains: Thymidylate synthase/dCMP hydroxymethylase domain

Ligands and Environments

2 bound ligands:
Ligand UMP 16 x UMP
Ligand CB3 8 x CB3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: C2
Unit cell:
a: 179.4Å b: 179.5Å c: 209.1Å
α: 90° β: 89.8° γ: 90°
R-values:
R R work R free
0.29 0.29 0.305
Expression system: Escherichia coli BL21

Quick links

Citations

3 citation in other articles

In vivo mutations of thymidylate synthase (encoded by thyA) are responsible for thymidine dependency in clinical small-colony variants of Staphylococcus aureus.
Chatterjee et al. (2008)
2 more

1 mention without citation

phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.
Afonine et al. (2010)