Structure of PDB 1scn Chain E Binding Site BS02

Receptor Information

>1scn Chain E (length=274) Species: 1402 (Bacillus licheniformis)

AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASF
VAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGS
GSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVA
AAGNSGNSGSTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAP
GAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLS
STATYLGSSFYYGKGLINVEAAAQ

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1scn Chain E Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1scn Inactivation of subtilisin Carlsberg by N-((tert-butoxycarbonyl)alanylprolylphenylalanyl)-O-benzolhydroxyl- amine: formation of a covalent enzyme-inhibitor linkage in the form of a carbamate derivative.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Q2 D41 L75 N77 T79 V81
• Binding residue (residue number reindexed from 1): Q2 D41 L74 N76 T78 V80
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S221
• Catalytic site (residue number reindexed from 1): 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:1scn, PDBe:1scn, PDBj:1scn
• PDBsum: 1scn
• PubMed: 8068694
• UniProt: P00780|SUBC_BACLI Subtilisin Carlsberg (Gene Name=subC)