Crystal structure of comt in complex with 5-[5-[1-(4-methoxyphenyl) ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 20% strand (DSSP).

Ligands and binding sites

• 6P1 · 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole · ligand · 2 copies · chains A, B
• NA · Sodium ion · metal · 4 copies · chains A, B
• NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 585 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 5K0F · Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]… · 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 B against A, TM-score 0.99

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 5K0F · PDBe 5K0F · UniProt P22734