PPIRE15389
Target Protein Information
| Protein_Name | Calpain-1 catalytic subunit |
|---|---|
| Protein_Sequence | MAEEVITPVYCTGVSAQVQKLRAKELGLGRHENAIKYLGQDYEQLRAHCLQSGSLFRDEAFPPVPQSLGFKELGPNSSKTYGVKWKRPTELFSNPQFIVDGATRTDICQGALGDCWLLAAIASLTLNDTLLHRVVPHGQSFQNGYAGIFHFQLWQFGEWVDVVVDDLLPTKDGKLVFVHSAQGNEFWSALLEKAYAKVNGSYEALSGGSTSEGFEDFTGGVTEWYELRKAPSDLYSIILKALERGSLLGCSIDISSVLDMEAVTFKKLVKGHAYSVTGAKQVNYQGQMVNLIRMRNPWGEVEWTGAWSDGSSEWNGVDPYQRDQLRVRMEDGEFWMSFRDFLREFTRLEICNLTPDALKSQRVRNWNTTLYEGTWRRGSTAGGCRNYPATFWVNPQFKIRLEETDDPEDDYGGRESGCSFVLALMQKHRRRERRFGRDMETIGFAVYEVPPELVGQPVHLKRDFFLANASRARSEQFINLREVSTRFRLPPGEYVVVPSTFEPNKEGDFVLRFFSEKKAGTQELDDQVQAILPDEQVLSEEEIDENFKALFRQLAGEDMEISVRELRTILNRIISKHKDLRTKGFSLESCRSMVNLMDRDGNGKLGLVEFNILWNRIRNYLSIFRKFDLDKSGSMSAYEMRMAIESAGFKLNKKLFELIITRYSEPDLAVDFDNFVCCLVRLETMFRFFKTLDTDLDGVVTFDLFKWLQLTMFA |
| Organism_Source | Sus scrofa |
| Functional_Classification | cysteine proteases |
| Cellular_Localization | Cytoplasm |
| Gene_Names | CAPN1 |
| UniProt_ID | P35750 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | Calpastatin peptide S607ABU |
|---|---|
| Peptide_Sequence | XPDDAIDALXDDFTS |
| Peptide_Length | 15 |
| Peptide_SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O |
| Chemical_Modification | X1=beta-alanine; X10=aminobutyric acid |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | 5FAM-b-Ala |
| C-terminal_Modification | Amide |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 1508.52 |
|---|---|
| Aliphatic_Index | 65.33333 |
| Aromaticity | 0.06667 |
| Average_Rotatable_Bonds | 3.06667 |
| Charge_at_pH_7 | -4.99978 |
| Isoelectric_Point | 3.14120 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 23 |
| Number_of_Hydrogen_Bond_Donors | 22 |
| Topological_Polar_Surface_Area | 688.89000 |
| X_logP_energy | -8.92420 |
Interaction Information
| Affinity | KD=5.8 mM |
|---|---|
| Affinity_Assay | Fluorescence Polarization |
| PDB_ID | 1NX1 |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Incorporation of Noncanonical Amino Acids into Rosetta and Use in Computational Protein-Peptide Interface Design |
| Release_Year | 2012 |
| PMID | 22431978 |
| DOI | 10.1371/journal.pone.0032637 |