Structure of PDB 1af4 Chain A Binding Site BS01

Receptor Information

>1af4 Chain A (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: 1af4 Chain A Residue 276

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1af4 The crystal structure of subtilisin Carlsberg in anhydrous dioxane and its comparison with those in water and acetonitrile.
• Resolution: 2.6 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): 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:1af4, PDBe:1af4, PDBj:1af4
• PDBsum: 1af4
• PubMed: 9113975
• UniProt: P00780|SUBC_BACLI Subtilisin Carlsberg (Gene Name=subC)