PPIRE13345
Target Protein Information
| Protein_Name | Induced myeloid leukemia cell differentiation protein Mcl-1 |
|---|---|
| Protein_Sequence | MFGLKRNAVIGLNLYCGGAGLGAGSGGATRPGGRLLATEKEASARREIGGGEAGAVIGGSAGASPPSTLTPDSRRVARPPPIGAEVPDVTATPARLLFFAPTRRAAPLEEMEAPAADAIMSPEEELDGYEPEPLGKRPAVLPLLELVGESGNNTSTDGSLPSTPPPAEEEEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAGVAGVGAGLAYLIR |
| Organism_Source | Homo sapiens |
| Functional_Classification | Bcl-2 family |
| Cellular_Localization | Mitochondrion |
| Gene_Names | MCL1 |
| UniProt_ID | Q07820 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | BimSAHB |
|---|---|
| Peptide_Sequence | EIWIAQELRXIGDXFNAYYA |
| Peptide_Length | 20 |
| Peptide_SMILES | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O |
| Chemical_Modification | X9=(S)-pentenylalanine; X14=(S)-pentenylalanine |
| Cyclization_Method | Side chain-side chain cyclization; X9<->X14; other bonds |
| Linear/Cyclic | Cyclic |
| N-terminal_Modification | Acetyl |
| C-terminal_Modification | amide |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 2286.53 |
|---|---|
| Aliphatic_Index | 93.00000 |
| Aromaticity | 0.20000 |
| Average_Rotatable_Bonds | 3.60000 |
| Charge_at_pH_7 | -1.99972 |
| Isoelectric_Point | 3.92755 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 29 |
| Number_of_Hydrogen_Bond_Donors | 32 |
| Topological_Polar_Surface_Area | 932.45000 |
| X_logP_energy | -5.78043 |
Interaction Information
| Affinity | Ki=3.4 nM |
|---|---|
| Affinity_Assay | Surface plasmon resonance |
| PDB_ID | None |
| Type | antagonist |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Stabilizing the pro-apoptotic BimBH3 helix (BimSAHB)does not necessarily enhance affinity or biological activity. |
| Release_Year | 2012 |
| PMID | 23151250 |
| DOI | 10.1021/cb3005403 |