› 6f0a

X-ray diffraction
2.26Å resolution

Crystal structure of human indoleamine 2,3-dioxygenase bound to a triazole inhibitor and alanine molecule.

Released:
DOI: 10.2210/pdb6f0a/pdb
PDB entry 6f0a coloured by chain, front view.
PDB entry 6f0a coloured by chain, side view.
PDB entry 6f0a coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
New 4-Amino-1,2,3-Triazole Inhibitors of Indoleamine 2,3-Dioxygenase Form a Long-Lived Complex with the Enzyme and Display Exquisite Cellular Potency.
Alexandre JAC, Swan MK, Latchem MJ, Boyall D, Pollard JR, Hughes SW, Westcott J
Chembiochem 19 552-561 (2018)
PMID: 29240291

Function and Biology Details

Reaction catalysed: 
D-tryptophan + O(2) = N-formyl-D-kynurenine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147133 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Indoleamine 2,3-dioxygenase 1 Chains: A, C
Molecule details ›
Chains: A, C
Length: 393 amino acids
Theoretical weight: 44.22 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P14902 (Residues: 11-403; Coverage: 98%)
Gene names: IDO, IDO1, INDO
Sequence domains: Indoleamine 2,3-dioxygenase
Structure domains: Methane Monooxygenase Hydroxylase; Chain G, domain 1

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
2 bound ligands:
Ligand C82 2 x C82
Ligand ALA 2 x ALA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P212121
Unit cell:
a: 85.48Å b: 96.89Å c: 132.19Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.191 0.225
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Role of IDO and TDO in Cancers and Related Diseases and the Therapeutic Implications.
Ye et al. (2019)
2 more

3 mentions without citation

Inhibition Mechanism of Indoleamine 2, 3-Dioxygenase 1 (IDO1) by Amidoxime Derivatives and Its Revelation in Drug Design: Comparative Molecular Dynamics Simulations.
Liu et al. (2019)
2 more