Crystal structure of comt in complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-YL]PROP-2-enyl]-5-(4- fluorophenyl)-2,3-dihydroxybenzamide

Structure

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

Ligands and binding sites

• 72W · ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide · ligand · chains A
• MG · Magnesium ion · metal · chains A
• CL · Chloride ion · ion · 2 copies · 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

• 5LQR · Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3… · 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 5LQR · PDBe 5LQR · UniProt P22734