› 6wy0

X-ray diffraction
2.8Å resolution

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Released:
DOI: 10.2210/pdb6wy0/pdb
PDB entry 6wy0 coloured by chain, front view.
PDB entry 6wy0 coloured by chain, side view.
PDB entry 6wy0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Shaw SA, Vokits BP, Dilger AK, Viet A, Clark CG, Abell LM, Locke GA, Duke G, Kopcho LM, Dongre A, Gao J, Krishnakumar A, Jusuf S, Khan J, Spronk SA, Basso MD, Zhao L, Cantor GH, Onorato JM, Wexler RR, Duclos F, Kick EK
Bioorg Med Chem 28 115723 (2020)
PMID: 33007547

Function and Biology Details

Reaction catalysed: 
Cl(-) + H(2)O(2) + H(+) = HClO + H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138570 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (4 distinct):
Myeloperoxidase light chain Chains: A, D, F, H
Molecule details ›
Chains: A, D, F, H
Length: 105 amino acids
Theoretical weight: 11.97 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P05164 (Residues: 167-271; Coverage: 15%)
Gene name: MPO
Myeloperoxidase heavy chain Chains: B, E, G, I
Molecule details ›
Chains: B, E, G, I
Length: 467 amino acids
Theoretical weight: 53.32 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P05164 (Residues: 279-745; Coverage: 67%)
Gene name: MPO
Sequence domains: Animal haem peroxidase

Ligands and Environments


Cofactor: Ligand HEC 4 x HEC
Carbohydrate polymer : NEW Components: NAG, BMA, MAN, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
4 bound ligands:
Ligand NAG 6 x NAG
Ligand CA 4 x CA
Ligand CL 8 x CL
Ligand UFA 4 x UFA
1 modified residue:
Ligand CSO 4 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: C2221
Unit cell:
a: 145.348Å b: 151.402Å c: 229.728Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.185 0.216

Quick links

Citations

5 citation in other articles

Computational Screening for the Anticancer Potential of Seed-Derived Antioxidant Peptides: A Cheminformatic Approach.
Chai et al. (2021)
4 more