Structure of PDB 8b04 Chain A Binding Site BS01

Receptor Information
>8b04 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
LTFRVVVGEHNLNQNDGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
Ligand information
Ligand IDOU0
InChIInChI=1S/C10H13NO3/c1-6(2)8-5-9(12)14-11(8)10(13)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyMMPUYLPCMYQJRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 3.1.0.0		CC(C)C1=CC(=O)ON1C(=O)C2CC2
FormulaC10 H13 N O3
Name2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one
ChEMBL
DrugBank
ZINC
PDB chain8b04 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8b04 X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C191 S195
Binding residue
(residue number reindexed from 1)		C184 S188
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.36: pancreatic elastase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8b04, PDBe:8b04, PDBj:8b04
PDBsum8b04
PubMed
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

[Back to BioLiP]