Structure of PDB 1bh6 Chain A Binding Site BS02

Receptor Information
>1bh6 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]
AQTVPYGIPLIKADKVQAQGYKGANVKVGIIDTGIASSHTDLKVVGGASF
VSGESYNTDGNGHGTHVAGTVAALDNTTGVLGVAPNVSLYAIKVLNSSGS
GSYSAIVSGIEWATQNGLDVINMSLGGPSGSTALKQAVDKAYASGIVVVA
AAGNSGNSGSQNTIGYPAKYDSVIAVGAVDSNKNRASFSSVGSELEVMAP
GVSVYSTYPSNTYTSLNGTSMASPHVAGAAALILSKYPTLSASQVRNRLS
STATNLGDSFYYGKGLINVEAAAQ
Ligand information
Ligand ID1BH
InChIInChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
InChIKeyMACLRJNEKXUAJK-YDLSIGKMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3)O
CACTVS 3.341C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](C)NC(=O)OCc3ccccc3
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
OpenEye OEToolkits 1.5.0CC(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)OCc3ccccc3)O
CACTVS 3.341C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3
FormulaC26 H33 N3 O5
NameN-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
ChEMBL
DrugBankDB06886
ZINCZINC000015289930
PDB chain1bh6 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1bh6 Crystal structure of subtilisin DY, a random mutant of subtilisin Carlsberg.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H64 G100 Y104 I107 S125 L126 G127 G128 A152 G154 N155 S221
Binding residue
(residue number reindexed from 1)		H63 G99 Y103 I106 S124 L125 G126 G127 A151 G153 N154 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
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0030435 sporulation resulting in formation of a cellular spore
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1bh6, PDBe:1bh6, PDBj:1bh6
PDBsum1bh6
PubMed9826175
UniProtP00781|SUBD_BACLI Subtilisin DY (Gene Name=apr)

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