Structure of PDB 1btu Chain A Binding Site BS02

Receptor Information
>1btu Chain A (length=240) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRE
LTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
Ligand information
Ligand ID2BL
InChIInChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyKPHLTCNXHCHMOW-MNOVXSKESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O
OpenEye OEToolkits 1.5.0CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O
CACTVS 3.341CC[CH]([CH](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O
ACDLabs 10.04O=S(=O)(c1ccc(cc1)C)NC(C(=O)O)C(C(=O)O)CC
CACTVS 3.341CC[C@H]([C@H](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O
FormulaC13 H17 N O6 S
Name(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
ChEMBL
DrugBankDB06951
ZINCZINC000002047341
PDB chain1btu Chain A Residue 7 [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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PDB1btu Inhibition of elastase by N-sulfonylaryl beta-lactams: anatomy of a stable acyl-enzyme complex.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H57 V99 C191 Q192 S195 T213 S214 F215 V216
Binding residue
(residue number reindexed from 1)		H45 V88 C184 Q185 S188 T206 S207 F208 V209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H45 D93 Q185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.36: pancreatic elastase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1btu, PDBe:1btu, PDBj:1btu
PDBsum1btu
PubMed9860865
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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