› 1thz

X-ray diffraction
1.8Å resolution

Crystal Structure of Avian AICAR Transformylase in Complex with a Novel Inhibitor Identified by Virtual Ligand Screening

Released:
DOI: 10.2210/pdb1thz/pdb
PDB entry 1thz coloured by chain, front view.
PDB entry 1thz coloured by chain, side view.
PDB entry 1thz coloured by chain, top view.
Source organism: Gallus gallus
Primary publication:
Crystal structure of avian aminoimidazole-4-carboxamide ribonucleotide transformylase in complex with a novel non-folate inhibitor identified by virtual ligand screening.
Xu L, Li C, Olson AJ, Wilson IA
J Biol Chem 279 50555-65 (2004)
PMID: 15355974

Function and Biology Details

Reactions catalysed: 
10-formyltetrahydrofolate + 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide = tetrahydrofolate + 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
IMP + H(2)O = 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151981 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bifunctional purine biosynthesis protein ATIC Chains: A, B
Molecule details ›
Chains: A, B
Length: 593 amino acids
Theoretical weight: 64.5 KDa
Source organism: Gallus gallus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P31335 (Residues: 1-593; Coverage: 100%)
Gene names: ATIC, PURH
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand K 2 x K
Ligand 326 2 x 326
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: P21
Unit cell:
a: 64.8Å b: 105.3Å c: 102.4Å
α: 90° β: 108.1° γ: 90°
R-values:
R R work R free
0.214 0.214 0.24
Expression system: Escherichia coli BL21(DE3)

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Citations

4 review citations

Docking Screens for Novel Ligands Conferring New Biology.
Irwin et al. (2016)
3 more

6 mentions without citation

Exploring key orientations at protein-protein interfaces with small molecule probes.
Ko et al. (2013)
5 more