Structure of PDB 2tio Chain A Binding Site BS04

Receptor Information

>2tio Chain A (length=223) Species: 9913 (Bos taurus)

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN

Ligand information

• Ligand ID: HEX
• InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
• InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCCCCC
• Formula: C6 H14
• Name: HEXANE
• ChEMBL: CHEMBL15939
• ZINC: ZINC000001532209
• PDB chain: 2tio Chain A Residue 251

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2tio X-ray studies on two forms of bovine beta-trypsin crystals in neat cyclohexane.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): N34 Q64
• Binding residue (residue number reindexed from 1): N19 Q47
• 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:2tio, PDBe:2tio, PDBj:2tio
• PDBsum: 2tio
• PubMed: 9920392
• UniProt: P00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)