› 7lan

X-ray diffraction
2.28Å resolution

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine

Released:
DOI: 10.2210/pdb7lan/pdb
PDB entry 7lan coloured by chain, front view.
PDB entry 7lan coloured by chain, side view.
PDB entry 7lan coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Hu CH, Neissel Valente MW, Halpern OS, Jusuf S, Khan JA, Locke GA, Duke GJ, Liu X, Duclos FJ, Wexler RR, Kick EK, Smallheer JM
Bioorg Med Chem Lett 42 128010 (2021)
PMID: 33811992

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: 466 amino acids
Theoretical weight: 53.22 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P05164 (Residues: 279-744; Coverage: 67%)
Gene name: MPO
Sequence domains: Animal haem peroxidase

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA, MAN, FUC
Carbohydrate polymer
4 bound ligands:
Ligand CL 4 x CL
Ligand NAG 5 x NAG
Ligand CA 4 x CA
Ligand XS1 4 x XS1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: C2221
Unit cell:
a: 144.211Å b: 150.388Å c: 231.006Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.2 0.239

Quick links

Citations

2 citation in other articles

Anti-inflammatory potential of some eudesmanolide and guaianolide sesquiterpenes.
Perveen et al. (2023)
1 more