PPIRE17080

Target Protein Information
Protein_Name E3 ubiquitin-protein ligase Mdm2
Protein_Sequence MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCNRCWALRENWLPEDKGKDKGEISEKAKLENSTQAEEGFDVPDCKKTIVNDSRESCVEENDDKITQASQSQESEDYSQPSTSSSIIYSSQEDVKEFEREETQDKEESVESSLPLNAIEPCVICQGRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP
Organism_Source Homo sapiens
Functional_Classification E3 ubiquitin ligases
Cellular_Localization Nucleus
Gene_Names MDM2
UniProt_ID Q00987
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name pDI peptide
Peptide_Sequence LTXEHYWAQLTS
Peptide_Length 12
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
Chemical_Modification X3=3-bromophenylalanine
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1405.53
Aliphatic_Index 73.33333
Aromaticity 0.16667
Average_Rotatable_Bonds 3.50000
Charge_at_pH_7 -0.91018
Isoelectric_Point 5.36345
Hydrogen_Bond_Acceptors 20
Hydrogen_Bond_Donors 21
Topological_Polar_Surface_Area 589.20000
X_logP_energy -5.00310
Interaction Information
Affinity KD=174 nM
Affinity_Assay Surface Plasmon Resonance
PDB_ID 3LNZ
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Molecular design and validation of halogen bonding orthogonal to hydrogen bonding in breast cancer MDM2eptide complex
Release_Year 2016
PMID 27649550
DOI 10.1016/j.jmgm.2016.09.007