› 6w45

X-ray diffraction
1.7Å resolution

Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3

Released:
DOI: 10.2210/pdb6w45/pdb
PDB entry 6w45 coloured by chain, front view.
PDB entry 6w45 coloured by chain, side view.
PDB entry 6w45 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
Lee ECY, McRiner AJ, Georgiadis KE, Liu J, Wang Z, Ferguson AD, Levin B, von Rechenberg M, Hupp CD, Monteiro MI, Keefe AD, Olszewski A, Eyermann CJ, Centrella P, Liu Y, Arora S, Cuozzo JW, Zhang Y, Clark MA, Huguet C, Kohlmann A
J Med Chem 64 6730-6744 (2021)
PMID: 33955740

Function and Biology Details

Reactions catalysed: 
(S)-2-hydroxy acid + O(2) = 2-oxo acid + H(2)O(2)
Glyoxylate + H(2)O + O(2) = oxalate + H(2)O(2)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-193816 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
2-Hydroxyacid oxidase 1 Chain: A
Molecule details ›
Chain: A
Length: 368 amino acids
Theoretical weight: 40.73 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9UJM8 (Residues: 1-368; Coverage: 100%)
Gene names: GOX1, HAO1
Sequence domains: FMN-dependent dehydrogenase

Ligands and Environments


Cofactor: Ligand FMN 1 x FMN
1 bound ligand:
Ligand SLG 1 x SLG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: I4
Unit cell:
a: 97.27Å b: 97.27Å c: 80.458Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.149 0.147 0.186
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Room Temperature Synthesis of Bioactive 1,2,4-Oxadiazoles.
Baykov et al. (2023)
1 more

1 mention without citation

Novel Starting Points for Human Glycolate Oxidase Inhibitors, Revealed by Crystallography-Based Fragment Screening.
Mackinnon et al. (2022)