Structure of PDB 5mnl Chain A Binding Site BS02

Receptor Information

>5mnl Chain A (length=223) Species: 9913 (Bos taurus)

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN

Ligand information

• Ligand ID: ABN
• InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
• InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CN
  ACDLabs 10.04
  CACTVS 3.341: NCc1ccccc1
• Formula: C7 H9 N
• Name: BENZYLAMINE
• ChEMBL: CHEMBL522
• DrugBank: DB02464
• ZINC: ZINC000006096244
• PDB chain: 5mnl Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mnl Cationic trypsin in complex with benzylamine (deuterated sample at 295 K)
• Resolution: 1.039 Å
• Binding residue (original residue number in PDB): D189 S190 C191 V213 W215 G219
• Binding residue (residue number reindexed from 1): D171 S172 C173 V191 W193 G196
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 Q192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H40 D84 Q174 G175 D176 S177 G178
• Enzyme Commision number: 3.4.21.4: trypsin.

Gene Ontology

Molecular Function

• GO:0004175 endopeptidase activity
• GO:0004252 serine-type endopeptidase activity
• GO:0005515 protein binding
• GO:0008236 serine-type peptidase activity
• GO:0046872 metal ion binding
• GO:0097655 serpin family protein binding

Biological Process

• GO:0006508 proteolysis
• GO:0007586 digestion

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0097180 serine protease inhibitor complex

External links

• PDB: RCSB:5mnl, PDBe:5mnl, PDBj:5mnl
• PDBsum: 5mnl
• UniProt: P00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)