› 5qj3

X-ray diffraction
2.76Å resolution

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE

Released:
DOI: 10.2210/pdb5qj3/pdb
PDB entry 5qj3 coloured by chain, front view.
PDB entry 5qj3 coloured by chain, side view.
PDB entry 5qj3 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 (4 distinct):
Myeloperoxidase light chain Chains: A, D
Molecule details ›
Chains: A, D
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
Molecule details ›
Chains: B, E
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 2 x HEM
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA, MAN, FUC
Carbohydrate polymer
4 bound ligands:
Ligand CL 2 x CL
Ligand NAG 2 x NAG
Ligand CA 2 x CA
Ligand JXP 1 x JXP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P43212
Unit cell:
a: 106.541Å b: 106.541Å c: 238.694Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.228
Expression system: Homo sapiens

Quick links

Citations

4 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)
3 more

1 mention without citation

Potent Triazolopyridine Myeloperoxidase Inhibitors.
Wurtz et al. (2018)