PPIPT02259

Target Protein Information
Protein_Name Protein S100-B
Protein_Sequence MSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFEHE
Organism_Source Homo sapiens
Functional_Classification Calcium-binding regulatory protein (EF-hand family)
Cellular_Localization Cytoplasm
Gene_Names S100B
UniProt_ID P04271
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name pBBDR-TRTK
Peptide_Sequence RRRRRRRTXTKIDWXKILXKX
Peptide_Length 21
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)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O
Chemical_Modification X8=Aib; X14=Aib; X18=Aib; X20=Ahx
Cyclization_Method none
Linear/Cyclic Linear
N-terminal_Modification hexa-arginine tag
C-terminal_Modification free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2567.05
Aliphatic_Index 55.71429
Aromaticity 0.04762
Average_Rotatable_Bonds 4.42857
Charge_at_pH_7 8.99752
Isoelectric_point 12.90508
Hydrogen_Bond_Acceptors 35
Hydrogen_Bond_Donors 50
Topological_Polar_Surface_Area 1250.23000
X_logP_energy -14.05161
Interaction Information
Affinity KD=7.7 nM
Affinity_Assay fluorescence anisotropy
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Patent
Title NOVEL HIGH AFFINITY BIVALENT HELICALLY CONSTRAINED PEPTIDE AGAINST CANCER (:contentReference[oaicite:4]{index=4})
Release_Year 2014
Patent_ID US20140155331A1