Prediction of novel serine protease inhibitors

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 35% strand (DSSP).

Ligands and binding sites

• PBN · 4-phenylbutylamine · ligand · chains A
• CA · Calcium ion · metal · chains A

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

Pockets

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

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 1TNI · Prediction of novel serine protease inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
• 2OXS · Crystal structure of the trypsin complex with benzamidine at high temperature (35 C) · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MOP · Joint X-RAY/NEUTRON structure of cationic trypsin in its apo form · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MOP · Joint X-ray/neutron structure of cationic trypsin in its apo form · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 7BRZ · Bovine Pancreatic Trypsin with 2-Methyltryptamine (Room Temperature) · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 7BRZ · Bovine pancreatic trypsin with 2-methyltryptamine (room temperature) · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MNZ · Neutron structure of cationic trypsin in its apo form · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MNZ · Neutron structure of cationic trypsin in its apo form · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MNF · Cationic trypsin in its apo form (deuterated sample at 295 K) · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MNF · Cationic trypsin in its apo form (deuterated sample at 295 K) · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MOO · Joint X-RAY/NEUTRON structure of cationic trypsin in complex with aniline · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MOO · Joint X-ray/neutron structure of cationic trypsin in complex with aniline · an experimental structure 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 1TNI · PDBe 1TNI · UniProt P00760 · AlphaFold DB P00760