Human beta-tryptase II with inhibitor cra-29382

Structure

x-ray diffraction · 1 distinct chain · 10% helix, 35% strand (DSSP).

Ligands and binding sites

• C3A · Allyl {(1S)-1-[(5-{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl}carbamate · ligand · 4 copies · chains A, B, C, D

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

Pockets

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

Interfaces

4 interfaces between chains.

• A–D · 1131 Ų buried · 18 hydrogen bonds · protein-protein
• B–C · 1119 Ų buried · 17 hydrogen bonds · protein-protein
• C–D · 444 Ų buried · 1 hydrogen bond · protein-protein
• A–B · 423 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 16 disulfide, 4 covalent (disulfide, covalent ligand).

Compared structures

• 2FS8 · Human beta-tryptase II with inhibitor CRA-29382 · the same entry in another collection · chain A against A, TM-score 1.00
• P20231 · AlphaFold monomer V2.0 prediction for tryptase beta-2 (P20231) · 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 P20231
• Elsewhere: RCSB PDB 2FS8 · PDBe 2FS8 · UniProt P20231