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

Structure

x-ray diffraction · 4 distinct chains · 48% helix, 26% strand (DSSP).

Ligands and binding sites

• 6PS · 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole · ligand · 8 copies · chains A, B, C, D, E, F, G, H
• K · Potassium ion · metal · 8 copies · chains A, F, B, G, C, D, E, H
• PO4 · Phosphate ion · ion · 17 copies · chains A, C, D, F, B, E, H, G
• CL · Chloride ion · ion · 5 copies · chains B, C, F, A, E, H
• CXS · 3-cyclohexyl-1-propylsulfonic acid · additive · 7 copies · chains C, F, A, D, E, G, B, H
• EDO · 1,2-ethanediol · additive · 3 copies · chains C, A, D

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

Pockets

17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Interfaces

14 interfaces between chains.

• B–E · 2646 Ų buried · 75 hydrogen bonds · protein-protein
• G–H · 2643 Ų buried · 71 hydrogen bonds · protein-protein
• A–C · 2642 Ų buried · 75 hydrogen bonds · protein-protein
• D–F · 2635 Ų buried · 76 hydrogen bonds · protein-protein
• C–D · 612 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 5K0B · Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-y… · the same entry in another collection · chain H against H, TM-score 1.00
• P22734 · AlphaFold monomer V2.0 prediction for catechol O-methyltransferase (P22734) · a predicted model of the same protein · chain F against A, TM-score 0.92

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 5K0B · PDBe 5K0B · UniProt P22734