› 5qj2

X-ray diffraction
2.82Å resolution

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE

Released:
DOI: 10.2210/pdb5qj2/pdb
PDB entry 5qj2 coloured by chain, front view.
PDB entry 5qj2 coloured by chain, side view.
PDB entry 5qj2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potent Triazolopyridine Myeloperoxidase Inhibitors.
Wurtz NR, Viet A, Shaw SA, Dilger A, Valente MN, Khan JA, Jusuf S, Narayanan R, Fernando G, Lo F, Liu X, Locke GA, Kopcho L, Abell LM, Sleph P, Basso M, Zhao L, Wexler RR, Duclos F, Kick EK
ACS Med Chem Lett 9 1175-1180 (2018)
PMID: 30613322

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 (2 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
Expression system: 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: 53.29 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P05164 (Residues: 278-744; Coverage: 67%)
Gene name: MPO
Sequence domains: Animal haem peroxidase
Structure domains: Haem peroxidase domain superfamily, animal type

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
7 bound ligands:
Ligand NAG 22 x NAG
Ligand FUC 4 x FUC
Ligand BMA 4 x BMA
Ligand MAN 8 x MAN
Ligand JXS 3 x JXS
Ligand CA 4 x CA
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: C2221
Unit cell:
a: 143.817Å b: 150.949Å c: 233.104Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.21 0.206 0.272
Expression system: Homo sapiens

Quick links

Citations

3 citation in other articles

A multi-parameter evaluation of the neuroprotective and cognitive-enhancing effects of Origanum onites L. (Turkish Oregano) essential oil on scopolamine-induced amnestic rats.
Aykac et al. (2022)
2 more

2 mentions without citation

Isolation, Characterization and In Silico Studies of Secondary Metabolites from the Whole Plant of Polygala inexpectata Peşmen & Erik.
Ünlü et al. (2022)
1 more