› 5ff1

X-ray diffraction
1.97Å resolution

Two way mode of binding of antithyroid drug methimazole to mammalian heme peroxidases: Structure of the complex of lactoperoxidase with methimazole at 1.97 Angstrom resolution

Released:
DOI: 10.2210/pdb5ff1/pdb
PDB entry 5ff1 coloured by chain, front view.
PDB entry 5ff1 coloured by chain, side view.
PDB entry 5ff1 coloured by chain, top view.
Source organism: Capra hircus
Primary publication:
Dual binding mode of antithyroid drug methimazole to mammalian heme peroxidases - structural determination of the lactoperoxidase-methimazole complex at 1.97 Å resolution.
Singh RP, Singh A, Sirohi HV, Singh AK, Kaur P, Sharma S, Singh TP
OpenAccess logo FEBS Open Bio 6 640-50 (2016)
PMID: 27398304

Function and Biology Details

Reaction catalysed: 
2 phenolic donor + H(2)O(2) = 2 phenoxyl radical of the donor + 2 H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-105074 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Lactoperoxidase Chains: A, B
Molecule details ›
Chains: A, B
Length: 595 amino acids
Theoretical weight: 67.53 KDa
Source organism: Capra hircus
UniProt:
  • Canonical: A0A452E9Y6 (Residues: 118-712; Coverage: 86%)
Gene name: LPO
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
5 bound ligands:
Ligand MMZ 4 x MMZ
Ligand NAG 7 x NAG
Ligand CA 2 x CA
Ligand NO3 9 x NO3
Ligand GOL 8 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM14
Spacegroup: P21
Unit cell:
a: 80.31Å b: 93.02Å c: 81.53Å
α: 90° β: 89.97° γ: 90°
R-values:
R R work R free
0.178 0.177 0.226

Quick links

Citations

5 citation in other articles

Dual binding mode of "bitter sugars" to their human bitter taste receptor target.
Fierro et al. (2019)
4 more

3 mentions without citation

Dual binding mode of antithyroid drug methimazole to mammalian heme peroxidases - structural determination of the lactoperoxidase-methimazole complex at 1.97 Å resolution.
Singh et al. (2016)
2 more