PPIRE04804
Target Protein Information
| Protein_Name | Caspase-3 |
|---|---|
| Protein_Sequence | MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH |
| Organism_Source | Homo sapiens |
| Functional_Classification | cysteine protease |
| Cellular_Localization | Cytoplasm |
| Gene_Names | CASP3 |
| UniProt_ID | P42574 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | Ac-DMQD-Cho |
|---|---|
| Peptide_Sequence | DMQD |
| Peptide_Length | 4 |
| Peptide_SMILES | CSCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
| Chemical_Modification | None |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Acetyl |
| C-terminal_Modification | aldehyde |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 507.52 |
|---|---|
| Aliphatic_Index | 0.00000 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 4.25000 |
| Charge_at_pH_7 | -2.00112 |
| Isoelectric_Point | 3.49188 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 9 |
| Number_of_Hydrogen_Bond_Donors | 8 |
| Topological_Polar_Surface_Area | 268.31000 |
| X_logP_energy | -3.17930 |
Interaction Information
| Affinity | Ki=12.4 nM |
|---|---|
| Affinity_Assay | Enzyme Inhibition Kinetics |
| PDB_ID | 2H65 |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Structural and kinetic analysis of caspase-3 reveals role for s5 binding site in substrate recognition. |
| Release_Year | 2006 |
| PMID | 16781734 |
| DOI | 10.1016/j.jmb.2006.05.041 |