› 1n7i

X-ray diffraction
2.8Å resolution

The structure of Phenylethanolamine N-methyltransferase in complex with S-adenosylhomocysteine and the inhibitor LY134046

Released:
DOI: 10.2210/pdb1n7i/pdb
PDB entry 1n7i coloured by chain, front view.
PDB entry 1n7i coloured by chain, side view.
PDB entry 1n7i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Molecular recognition of sub-micromolar inhibitors by the epinephrine-synthesizing enzyme phenylethanolamine N-methyltransferase.
McMillan FM, Archbold J, McLeish MJ, Caine JM, Criscione KR, Grunewald GL, Martin JL
J Med Chem 47 37-44 (2004)
PMID: 14695818

Function and Biology Details

Reaction catalysed: 
S-adenosyl-L-methionine + phenylethanolamine = S-adenosyl-L-homocysteine + N-methylphenylethanolamine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145654 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Phenylethanolamine N-methyltransferase Chains: A, B
Molecule details ›
Chains: A, B
Length: 282 amino acids
Theoretical weight: 30.89 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P11086 (Residues: 1-282; Coverage: 100%)
Gene names: PENT, PNMT
Sequence domains: NNMT/PNMT/TEMT family
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments


Cofactor: Ligand SAH 2 x SAH
1 bound ligand:
Ligand LY1 2 x LY1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH2R
Spacegroup: P43212
Unit cell:
a: 94.35Å b: 94.35Å c: 186.55Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.238 0.227 0.281
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

15 citation in other articles

Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Drinkwater et al. (2010)
14 more