Structure of PDB 1be6 Chain A Binding Site BS03

Receptor Information
>1be6 Chain A (length=274) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASF
VAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGS
GSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVA
AAGNSGNSGSTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAP
GAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLS
STATYLGSSFYYGKGLINVEAAAQ
Ligand information
Ligand IDCCN
InChIInChI=1S/C2H3N/c1-2-3/h1H3
InChIKeyWEVYAHXRMPXWCK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02N#CC
CACTVS 3.352
OpenEye OEToolkits 1.7.0		CC#N
FormulaC2 H3 N
NameACETONITRILE
ChEMBLCHEMBL45211
DrugBank
ZINC
PDB chain1be6 Chain A Residue 363 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1be6 Comparison of x-ray crystal structures of an acyl-enzyme intermediate of subtilisin Carlsberg formed in anhydrous acetonitrile and in water.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H64 S221
Binding residue
(residue number reindexed from 1)		H63 S220
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1be6, PDBe:1be6, PDBj:1be6
PDBsum1be6
PubMed9789015
UniProtP00780|SUBC_BACLI Subtilisin Carlsberg (Gene Name=subC)

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