› 1njs

X-ray diffraction
1.98Å resolution

human GAR Tfase in complex with hydrolyzed form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid

Released:
DOI: 10.2210/pdb1njs/pdb
PDB entry 1njs coloured by chain, front view.
PDB entry 1njs coloured by chain, side view.
PDB entry 1njs coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rational design, synthesis, evaluation, and crystal structure of a potent inhibitor of human GAR Tfase: 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid.
Zhang Y, Desharnais J, Marsilje TH, Li C, Hedrick MP, Gooljarsingh LT, Tavassoli A, Benkovic SJ, Olson AJ, Boger DL, Wilson IA
Biochemistry 42 6043-56 (2003)
PMID: 12755606

Function and Biology Details

Reactions catalysed: 
10-formyltetrahydrofolate + N(1)-(5-phospho-D-ribosyl)glycinamide = tetrahydrofolate + N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide
ATP + 2-(formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine = ADP + phosphate + 5-amino-1-(5-phospho-D-ribosyl)imidazole
ATP + 5-phospho-D-ribosylamine + glycine = ADP + phosphate + N(1)-(5-phospho-D-ribosyl)glycinamide
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149522 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Trifunctional purine biosynthetic protein adenosine-3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 209 amino acids
Theoretical weight: 22.68 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P22102 (Residues: 808-1010; Coverage: 20%)
Gene names: GART, PGFT, PRGS
Sequence domains: Formyl transferase
Structure domains: Formyl transferase, N-terminal domain

Ligands and Environments

2 bound ligands:
Ligand PO4 3 x PO4
Ligand KEU 2 x KEU
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P3121
Unit cell:
a: 126.235Å b: 126.235Å c: 94.419Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.228 0.227 0.247
Expression system: Escherichia coli

Quick links

Citations

6 review citations

Molecular basis of antifolate resistance.
Assaraf YG. (2007)
5 more

13 mentions without citation

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.
Mysinger et al. (2012)
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