PPIRE13799

Target Protein Information
Protein_Name Induced myeloid leukemia cell differentiation protein Mcl-1
Protein_Sequence MFGLKRNAVIGLNLYCGGAGLGAGSGGATRPGGRLLATEKEASARREIGGGEAGAVIGGSAGASPPSTLTPDSRRVARPPPIGAEVPDVTATPARLLFFAPTRRAAPLEEMEAPAADAIMSPEEELDGYEPEPLGKRPAVLPLLELVGESGNNTSTDGSLPSTPPPAEEEEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAGVAGVGAGLAYLIR
Organism_Source Homo sapiens
Functional_Classification antiapoptotic Bcl-2 family
Cellular_Localization Mitochondrion
Gene_Names MCL1
UniProt_ID Q07820
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Bim I2dA BH3 peptide
Peptide_Sequence RPEIWAAQELRRIGDEFNAYYARRV
Peptide_Length 25
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=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](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Acetyl
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 3080.46
Aliphatic_Index 74.40000
Aromaticity 0.16000
Average_Rotatable_Bonds 3.96000
Charge_at_pH_7 1.00204
Isoelectric_Point 9.16939
Number_of_Hydrogen_Bond_Acceptors 39
Number_of_Hydrogen_Bond_Donors 49
Topological_Polar_Surface_Area 1354.06000
X_logP_energy -10.56535
Interaction Information
Affinity IC50=56.2 nM
Affinity_Assay Fluorescence Polarization
PDB_ID 3KJ1
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Mcl-1-Bim complexes accommodate surprising point mutations via minor structural changes.
Release_Year 2010
PMID 20066663
DOI 10.1002/pro.329