› 6pf4

X-ray diffraction
2.85Å resolution

Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid

Released:
DOI: 10.2210/pdb6pf4/pdb
PDB entry 6pf4 coloured by chain, front view.
PDB entry 6pf4 coloured by chain, side view.
PDB entry 6pf4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Czyzyk DJ, Valhondo M, Deiana L, Tirado-Rives J, Jorgensen WL, Anderson KS
Eur J Med Chem 183 111673 (2019)
PMID: 31536894

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-138196 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thymidylate synthase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 290 amino acids
Theoretical weight: 33.19 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P04818 (Residues: 26-29, 30-313; Coverage: 92%)
Gene names: OK/SW-cl.29, TS, TYMS
Sequence domains: Thymidylate synthase

Ligands and Environments

2 bound ligands:
Ligand UMP 4 x UMP
Ligand OF7 4 x OF7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P212121
Unit cell:
a: 92.19Å b: 96.437Å c: 135.719Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.24 0.239 0.254
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Dihydrofolate reductase, thymidylate synthase, and serine hydroxy methyltransferase: successful targets against some infectious diseases.
Shamshad et al. (2022)
1 other article