Crystal structure of human chymase in complex with fragment linked benzimidazolone inhibitor: (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H- indol-4-YL)METHYL]-2-oxo-2,3-dihydro-1H-benzimidazol-1-YL}HEXANOIC acid

Structure

x-ray diffraction · 1 distinct chain · 10% helix, 40% strand (DSSP).

Ligands and binding sites

• 1P9 · (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
• ZN · Zinc ion · metal · 2 copies · chains A

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

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 3 disulfide, 1 glycan (disulfide, N-glycosylation).

Compared structures

• 4K69 · Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone… · the same entry in another collection · chain A against A, TM-score 1.00
• P23946 · AlphaFold monomer V2.0 prediction for chymase (P23946) · a predicted model of the same protein · chain A 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 P23946
• Elsewhere: RCSB PDB 4K69 · PDBe 4K69 · UniProt P23946