Structure of PDB 8b49 Chain A Binding Site BS01

Receptor Information
>8b49 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 IDOW9
InChIInChI=1S/C16H11N3O/c1-11-3-2-4-12(7-11)16(20)19-10-13(8-17)14-9-18-6-5-15(14)19/h2-7,9-10H,1H3
InChIKeyTZVOWHPCVPGQMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)C(=O)n2cc(c3c2ccnc3)C#N
CACTVS 3.385Cc1cccc(c1)C(=O)n2cc(C#N)c3cnccc23
FormulaC16 H11 N3 O
Name1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile
ChEMBLCHEMBL4747003
DrugBank
ZINC
PDB chain8b49 Chain A Residue 301 [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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PDB8b49 X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones
Resolution1.19 Å
Binding residue
(original residue number in PDB)		H57 Q192 S195 S214 F215
Binding residue
(residue number reindexed from 1)		H45 Q185 S188 S207 F208
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8b49, PDBe:8b49, PDBj:8b49
PDBsum8b49
PubMed
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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