Prediction of novel serine protease inhibitors

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 36% strand (DSSP).

Ligands and binding sites

• PEA · 2-phenylethylamine · 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 (disulfide).

Compared structures

• 1TNJ · Prediction of novel serine protease inhibitors · the same entry in another collection · 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
• 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
• 2PTN · On the disordered activation domain in trypsinogen. chemical labelling and… · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MNY · Neutron structure of cationic trypsin in complex with aniline · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 5MNY · Neutron structure of cationic trypsin in complex with aniline · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 7BRX · Bovine pancreatic trypsin with 5-methoxytryptamine (room temperature) · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 7BRX · Bovine Pancreatic Trypsin with 5-Methoxytryptamine (Room Temperature) · 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
• 7BS2 · Bovine pancreatic trypsin with serotonin (room temperature) · 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 1TNJ · PDBe 1TNJ · UniProt P00760 · AlphaFold DB P00760