Structure of PDB 2fx4 Chain A Binding Site BS02

Receptor Information

>2fx4 Chain A (length=223) Species: 9913 (Bos taurus)

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN

Ligand information

• Ligand ID: C1R
• InChI: InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
• InChIKey: HADYAKDSDIXWOF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341: O=CCCCC1CCNCC1
  OpenEye OEToolkits 1.5.0: C1CNCCC1CCCC=O
• Formula: C9 H17 N O
• Name: 4-PIPERIDINEBUTYRATE;
  4-PIPERIDIN-4-YLBUTANAL
• DrugBank: DB04654
• ZINC: ZINC000012504451
• PDB chain: 2fx4 Chain A Residue 246

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2fx4 Structure-guided design of Peptide-based tryptase inhibitors.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): D189 S190 C191 Q192 S195 W215
• Binding residue (residue number reindexed from 1): D171 S172 C173 Q174 S177 W193
• 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:2fx4, PDBe:2fx4, PDBj:2fx4
• PDBsum: 2fx4
• PubMed: 16681368
• UniProt: P00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)