› 7e0s

X-ray diffraction
2.71Å resolution

Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (23)

Released:
DOI: 10.2210/pdb7e0s/pdb
Model geometry
Fit model/data
PDB entry 7e0s coloured by chain, front view.
PDB entry 7e0s coloured by chain, side view.
PDB entry 7e0s coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
Ning XL, Li YZ, Huo C, Deng J, Gao C, Zhu KR, Wang M, Wu YX, Yu JL, Ren YL, Luo ZY, Li G, Chen Y, Wang SY, Peng C, Yang LL, Wang ZY, Wu Y, Qian S, Li GB
J Med Chem 64 8303-8332 (2021)
PMID: 34110158

Function and Biology Details

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

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: 392 amino acids
Theoretical weight: 44.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P14902 (Residues: 12-403; Coverage: 97%)
Gene names: IDO, IDO1, INDO
Sequence domains: Indoleamine 2,3-dioxygenase

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
2 bound ligands:
Ligand HU6 2 x HU6
Ligand ACY 1 x ACY
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: P212121
Unit cell:
a: 85.686Å b: 96.345Å c: 130.226Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.188 0.249
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

Revolutionizing our understanding of Parkinson's disease: Dr. Heinz Reichmann's pioneering research and future research direction.
Tanaka et al. (2024)
3 other articles

PDB-REDO

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