Humanized rat comt in complex with 7-fluoro-5,6-BIS(4-fluorophenyl)-8- hydroxy-3H-quinazolin-4-one

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 20% strand (DSSP).

Ligands and binding sites

• 7JF · 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one · ligand · chains A
• SAH · S-adenosyl-L-homocysteine · ligand · chains A
• MG · Magnesium ion · metal · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• CL · Chloride ion · ion · chains A
• NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 2 copies · chains A
• DTD · Dithiane diol · 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

• 5P9O · humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazoli… · 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 5P9O · PDBe 5P9O · UniProt P22734