PPIRE08209

Target Protein Information
Protein_Name Neutrophil elastase
Protein_Sequence MTLGRRLACLFLACVLPALLLGGTALASEIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQRSEDNPCPHPRDPDPASRTH
Organism_Source Homo sapiens
Functional_Classification serine proteases
Cellular_Localization Extracellular
Gene_Names ELANE
UniProt_ID P08246
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name symplostatin 5
Peptide_Sequence XVTXXPFI
Peptide_Length 8
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)O)C(=O)O
Chemical_Modification X1=2-O-methyl glyceric acid sulfate; X4=2-amino-2-butenoic acid; X5=3-amino-6-hydroxy-2-piperidone; X6=N-methylphenylalanine
Cyclization_Method Main chain-side chain cyclization; T3<->I8; amide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 746.86
Aliphatic_Index 85.00000
Aromaticity 0.12500
Average_Rotatable_Bonds 2.50000
Charge_at_pH_7 -0.00202
Isoelectric_Point 6.10000
Number_of_Hydrogen_Bond_Acceptors 10
Number_of_Hydrogen_Bond_Donors 9
Topological_Polar_Surface_Area 278.46000
X_logP_energy -2.48210
Interaction Information
Affinity IC50=144 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID 4GVU
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Potent elastase inhibitors from cyanobacteria: structural basis and mechanisms mediating cytoprotective and anti-inflammatory effects in bronchial epithelial cells.
Release_Year 2013
PMID 23350733
DOI 10.1021/jm3017305