Structure of PDB 1scn Chain E Binding Site BS01

Receptor Information
>1scn Chain E (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 ID0EF
InChIInChI=1S/C22H32N4O6/c1-14(23-21(31)32-22(2,3)4)19(28)26-12-8-11-16(26)18(27)24-17(25-20(29)30)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17,25H,8,11-13H2,1-4H3,(H,23,31)(H,24,27)(H,29,30)/t14-,16-,17+/m0/s1
InChIKeyYLCJIHHAPKJGHH-BHYGNILZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)NC(O)=O
OpenEye OEToolkits 1.7.0CC(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C
CACTVS 3.370C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(O)=O
ACDLabs 12.01O=C(NC(NC(=O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC2
FormulaC22 H32 N4 O6
NameN-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide;
N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE
ChEMBL
DrugBank
ZINCZINC000098207794
PDB chain1scn Chain E Residue 447 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1scn 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.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G100 L126 G127 A152 G154 N155 S221
Binding residue
(residue number reindexed from 1)		G99 L125 G126 A151 G153 N154 S220
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1scn, PDBe:1scn, PDBj:1scn
PDBsum1scn
PubMed8068694
UniProtP00780|SUBC_BACLI Subtilisin Carlsberg (Gene Name=subC)

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