PPIRE11667
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 | YS-6 |
|---|---|
| Peptide_Sequence | TSFXEYWXLLSENY |
| Peptide_Length | 14 |
| Peptide_SMILES | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
| Chemical_Modification | X4=(R)-2-(4 -pentenyl)alanine; X8=(R)-2-(4 -pentenyl)alanine |
| Cyclization_Method | Side chain-side chain cyclization; X4<->X8; other bonds |
| Linear/Cyclic | Cyclic |
| N-terminal_Modification | Acetyl |
| C-terminal_Modification | amide |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 1665.78 |
|---|---|
| Aliphatic_Index | 55.71429 |
| Aromaticity | 0.28571 |
| Average_Rotatable_Bonds | 3.57143 |
| Charge_at_pH_7 | -2.00017 |
| Isoelectric_Point | 3.61369 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 23 |
| Number_of_Hydrogen_Bond_Donors | 24 |
| Topological_Polar_Surface_Area | 676.25000 |
| X_logP_energy | -5.11060 |
Interaction Information
| Affinity | KD=8.8 nM |
|---|---|
| Affinity_Assay | Fluorescence Polarization |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design. |
| Release_Year | 2016 |
| PMID | 27532490 |
| DOI | 10.1021/acs.jpclett.6b01525 |