› 5wdj

X-ray diffraction
2.4Å resolution

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE

Released:
DOI: 10.2210/pdb5wdj/pdb
PDB entry 5wdj coloured by chain, front view.
PDB entry 5wdj coloured by chain, side view.
PDB entry 5wdj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Triazolopyrimidines identified as reversible myeloperoxidase inhibitors.
Duclos F, Abell LM, Harden DG, Pike K, Nowak K, Locke GA, Duke GJ, Liu X, Fernando G, Shaw SA, Vokits BP, Wurtz NR, Viet A, Valente MN, Stachura S, Sleph P, Khan JA, Gao J, Dongre AR, Zhao L, Wexler RR, Gordon DA, Kick EK
Medchemcomm 8 2093-2099 (2017)
PMID: 30108726

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 tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138574 (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: 53.31 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P05164 (Residues: 279-744; 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, MAN, BMA
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA
Carbohydrate polymer
6 bound ligands:
Ligand AEY 2 x AEY
Ligand CL 4 x CL
Ligand CA 2 x CA
Ligand NAG 5 x NAG
Ligand FUC 2 x FUC
Ligand MAN 3 x MAN
1 modified residue:
Ligand CSO 2 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P43212
Unit cell:
a: 103.925Å b: 103.925Å c: 242.276Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.194 0.248
Expression system: Homo sapiens

Quick links

Citations

1 review citation

Myeloperoxidase: a potential therapeutic target for coronary artery disease.
Chaikijurajai et al. (2020)
2 other articles

1 mention without citation

Computational assessment of the primary and secondary antioxidant potential of alkylresorcinols in physiological media.
Boulebd et al. (2023)