› 4mq4

X-ray diffraction
2.2Å resolution

Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Released:
DOI: 10.2210/pdb4mq4/pdb
PDB entry 4mq4 coloured by chain, front view.
PDB entry 4mq4 coloured by chain, side view.
PDB entry 4mq4 coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Bart AG, Scott EE

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 analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145655 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Phenylethanolamine N-methyltransferase Chains: A, B
Molecule details ›
Chains: A, B
Length: 289 amino acids
Theoretical weight: 31.85 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

2 bound ligands:
Ligand 2D5 2 x 2D5
Ligand TRS 2 x TRS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P43212
Unit cell:
a: 94.15Å b: 94.15Å c: 188.16Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.183 0.181 0.221
Expression system: Escherichia coli BL21(DE3)

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