Episelection: novel ki ~nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface

Structure

x-ray diffraction · 1 distinct chain · 10% helix, 36% strand (DSSP).

Ligands and binding sites

• 0ZY · N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide · ligand · chains A
• CA · Calcium ion · metal · chains A

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

Modifications

Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

• 1BTZ · Episelection: novel KI ~nanomolar inhibitors of serine proteases selected by binding or… · the same entry in another collection · chain A against A, TM-score 1.00
• 1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNI · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNJ · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNK · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNG · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• P00760 · AlphaFold monomer V2.0 prediction for cationic trypsin (P00760) · 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 P00760
• Elsewhere: RCSB PDB 1BTZ · PDBe 1BTZ · UniProt P00760