Crystal structure of comt in complex with 4-[5-[1-(4-methoxyphenyl) cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 23% strand (DSSP).

Ligands and binding sites

• 6P0 · 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole · ligand · 4 copies · chains A, C, B, D
• MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
• K · Potassium ion · metal · 4 copies · chains A, B, C, D
• NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 6 copies · chains A, C, B, D
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, B, C, D

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

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

4 interfaces between chains.

• A–C · 691 Ų buried · 2 hydrogen bonds · protein-protein
• C–D · 564 Ų buried · 6 hydrogen bonds · protein-protein
• A–B · 524 Ų buried · 1 hydrogen bond · protein-protein
• B–D · 199 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 5K0N · Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol… · the same entry in another collection · chain D against D, TM-score 1.00
• P22734 · AlphaFold monomer V2.0 prediction for catechol O-methyltransferase (P22734) · a predicted model of the same protein · chain D 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 5K0N · PDBe 5K0N · UniProt P22734