PPIRE05229
Target Protein Information
| Protein_Name | Caspase-3 |
|---|---|
| Protein_Sequence | MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH |
| Organism_Source | Homo sapiens |
| Functional_Classification | cysteine proteases |
| Cellular_Localization | Cytoplasm |
| Gene_Names | CASP3 |
| UniProt_ID | P42574 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | Compound 5 |
|---|---|
| Peptide_Sequence | XEVD |
| Peptide_Length | 4 |
| Peptide_SMILES | CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)O |
| Chemical_Modification | X1=p-bromomethoxyphenyl |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Acetyl |
| C-terminal_Modification | ketone |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 418.40 |
|---|---|
| Aliphatic_Index | 72.50000 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 3.25000 |
| Charge_at_pH_7 | -1.99979 |
| Isoelectric_Point | 3.55007 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 7 |
| Number_of_Hydrogen_Bond_Donors | 7 |
| Topological_Polar_Surface_Area | 225.22000 |
| X_logP_energy | -2.52040 |
Interaction Information
| Affinity | IC50=17.7 nM |
|---|---|
| Affinity_Assay | Enzyme Inhibition Kinetics |
| PDB_ID | 1RHQ |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Reducing the peptidyl features of caspase-3 inhibitors: a structural analysis. |
| Release_Year | 2004 |
| PMID | 15115390 |
| DOI | 10.1021/jm0305523 |