PPIPT01809

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-AA
Peptide_Sequence TRTKADAXKILKAXNTRTKADAXKILKAX
Peptide_Length 29
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)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(=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)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)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)O)[C@@H](C)O
Chemical_Modification I5=Ala; W7=Ala; 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 2955.45
Aliphatic_Index 74.48276
Aromaticity 0.00000
Average_Rotatable_Bonds 3.68966
Charge_at_pH_7 5.99710
Isoelectric_point 11.42353
Number_of_Hydrogen_Bond_Acceptors 45
Number_of_Hydrogen_Bond_Donors 49
Topological_Polar_Surface_Area 1356.65000
X_logP_energy -17.54936
Interaction Information
Affinity KD=135 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