Structure of PDB 1be6 Chain A Binding Site BS02

Receptor Information

>1be6 Chain A (length=274) Species: 1402 (Bacillus licheniformis)

AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASF
VAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGS
GSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVA
AAGNSGNSGSTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAP
GAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLS
STATYLGSSFYYGKGLINVEAAAQ

Ligand information

• Ligand ID: CCN
• InChI: InChI=1S/C2H3N/c1-2-3/h1H3
• InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
• SMILES:
  ACDLabs 11.02: N#CC
  CACTVS 3.352
  OpenEye OEToolkits 1.7.0: CC#N
• Formula: C2 H3 N
• Name: ACETONITRILE
• ChEMBL: CHEMBL45211
• PDB chain: 1be6 Chain A Residue 359

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1be6 Comparison of x-ray crystal structures of an acyl-enzyme intermediate of subtilisin Carlsberg formed in anhydrous acetonitrile and in water.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): K136 D140 Y171 D172
• Binding residue (residue number reindexed from 1): K135 D139 Y170 D171
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 H64 N155 S221
• Catalytic site (residue number reindexed from 1): D32 H63 N154 S220
• Enzyme Commision number: 3.4.21.62: subtilisin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1be6, PDBe:1be6, PDBj:1be6
• PDBsum: 1be6
• PubMed: 9789015
• UniProt: P00780|SUBC_BACLI Subtilisin Carlsberg (Gene Name=subC)