PPIRE13357

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 proteins
Cellular_Localization Mitochondrion
Gene_Names MCL1
UniProt_ID Q07820
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name SAH-MS1-17
Peptide_Sequence IWXXQGLXRLGDEINARYAR
Peptide_Length 20
Peptide_SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
Chemical_Modification X=(S)-4-pentenylalanine
Cyclization_Method Side chain-side chain cyclization; other bonds
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2202.46
Aliphatic_Index 88.00000
Aromaticity 0.10000
Average_Rotatable_Bonds 3.65000
Charge_at_pH_7 0.99935
Isoelectric_Point 9.34645
Number_of_Hydrogen_Bond_Acceptors 29
Number_of_Hydrogen_Bond_Donors 36
Topological_Polar_Surface_Area 998.72000
X_logP_energy -10.06679
Interaction Information
Affinity IC50=87 nM
Affinity_Assay Fluorescence Polarization
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Iterative optimization yields Mcl-1-targeting stapled peptides with selective cytotoxicity to Mcl-1-dependent cancer cells.
Release_Year 2017
PMID 29339518
DOI 10.1073/pnas.1712952115