Rat catechol O-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3- [(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]- allyl}-amide

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 23% strand (DSSP).

Ligands and binding sites

• LU1 · 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide · ligand · chains A
• MG · Magnesium ion · metal · chains A
• CL · Chloride ion · ion · 3 copies · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• DTD · Dithiane diol · additive · chains A
• NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 3R6T · Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
• P22734 · AlphaFold monomer V2.0 prediction for catechol O-methyltransferase (P22734) · a predicted model of the same protein · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P22734
• Elsewhere: RCSB PDB 3R6T · PDBe 3R6T · UniProt P22734