PPIRE14408

Target Protein Information
Protein_Name Protein S100-B
Protein_Sequence MSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDEDGDGECDFQEFMAFVSMVTTACHEFFEHE
Organism_Source Rattus norvegicus
Functional_Classification S100 proteins
Cellular_Localization Cytoplasm
Gene_Names S100b
UniProt_ID P04631
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Br-aib-TRTK
Peptide_Sequence TRTKIDWXKILXKAhxKTRTKIDWXKILXKAhx
Peptide_Length 33
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)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CCCCN)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)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O
Chemical_Modification B8=a-aminoisobutyric acid; B12=a-aminoisobutyric acid
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 3672.34
Aliphatic_Index 76.96970
Aromaticity 0.06061
Average_Rotatable_Bonds 3.90909
Charge_at_pH_7 7.17862
Isoelectric_Point 11.49384
Number_of_Hydrogen_Bond_Acceptors 51
Number_of_Hydrogen_Bond_Donors 57
Topological_Polar_Surface_Area 1544.92000
X_logP_energy -13.70156
Interaction Information
Affinity KD=8 nM
Affinity_Assay Fluorescence Polarization
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Simultaneous inhibition of key growth pathways in melanoma cells and tumor regression by a designed bidentate constrained helical peptide.
Release_Year 2014
PMID 24839139
DOI 10.1002/bip.22505