PPIRE03295

Target Protein Information
Protein_Name Bcl-2-related protein A1
Protein_Sequence MTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPKSGWMTFLEVTGKICEMLSLLKQYC
Organism_Source Homo sapiens
Functional_Classification E3 ubiquitin ligase adaptors
Cellular_Localization Mitochondrion
Gene_Names BCL2A1
UniProt_ID Q16548
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Bim-BH3
Peptide_Sequence MRPEIWIAQELRRIGDEFNAC
Peptide_Length 21
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](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](CCCNC(=N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[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](CS)C(=O)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Acetyl
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2547.93
Aliphatic_Index 83.80952
Aromaticity 0.09524
Average_Rotatable_Bonds 4.00000
Charge_at_pH_7 -1.05823
Isoelectric_Point 4.58756
Number_of_Hydrogen_Bond_Acceptors 33
Number_of_Hydrogen_Bond_Donors 38
Topological_Polar_Surface_Area 1073.40000
X_logP_energy -7.89449
Interaction Information
Affinity KD=2.1 nM
Affinity_Assay NMR chemical shift perturbation
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title A computationally designed inhibitor of an Epstein-Barr viral Bcl-2 protein induces apoptosis in infected cells.
Release_Year 2014
PMID 24949974
DOI 10.1016/j.cell.2014.04.034