PPIPT01808

Target Protein Information
Protein_Name Protein S100-B
Protein_Sequence MSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFEHE
Organism_Source Homo sapiens
Functional_Classification Calcium-binding regulatory protein
Cellular_Localization Cytoplasm
Gene_Names S100B
UniProt_ID P04271
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name pBBD-TRTK
Peptide_Sequence TRTKIDWXKILKAXNTRTKIDWXKILKAX
Peptide_Length 29
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O
Chemical_Modification X8=Aib; X12=Aib (in both branches)
Cyclization_Method None
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 3269.88
Aliphatic_Index 87.58621
Aromaticity 0.06897
Average_Rotatable_Bonds 3.96552
Charge_at_pH_7 5.99710
Isoelectric_point 11.42353
Number_of_Hydrogen_Bond_Acceptors 45
Number_of_Hydrogen_Bond_Donors 51
Topological_Polar_Surface_Area 1388.23000
X_logP_energy -12.08876
Interaction Information
Affinity KD=7.7 nM
Affinity_Assay Fluorescence Polarization
PDB_ID None
Type Antagonist
Structure
Reference Information
Document_Type Patent
Title NOVEL HIGHAFFINITY BIVALENT HELICALLY CONSTRAINED PEPTIDE AGAINST CANCER
Release_Year 2014
Patent_ID US20140155331A1