› 6pu7

X-ray diffraction
2.43Å resolution

Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide)

Released:
DOI: 10.2210/pdb6pu7/pdb
PDB entry 6pu7 coloured by chain, front view.
PDB entry 6pu7 coloured by chain, side view.
PDB entry 6pu7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy.
Zhang H, Liu K, Pu Q, Achab A, Ardolino MJ, Cheng M, Deng Y, Doty AC, Ferguson H, Fradera X, Knemeyer I, Kurukulasuriya R, Lam YH, Lesburg CA, Martinot TA, McGowan MA, Miller JR, Otte K, Biju PJ, Sciammetta N, Solban N, Yu W, Zhou H, Wang X, Bennett DJ, Han Y
ACS Med Chem Lett 10 1530-1536 (2019)
PMID: 31749906

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, B
Molecule details ›
Chains: A, B
Length: 393 amino acids
Theoretical weight: 44.3 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P14902 (Residues: 11-402; Coverage: 97%)
Gene names: IDO, IDO1, INDO
Sequence domains: Indoleamine 2,3-dioxygenase

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
1 bound ligand:
Ligand OY4 2 x OY4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P212121
Unit cell:
a: 86.427Å b: 96.516Å c: 127.725Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.2 0.25
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Harnessing the cyclization strategy for new drug discovery.
Tang et al. (2022)
1 more

1 mention without citation

Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors.
Röhrig et al. (2022)