PPIRE14641

Target Protein Information
Protein_Name Protein S100-A4
Protein_Sequence MACPLEKALDVMVSTFHKYSGKEGDKFKLNKSELKELLTRELPSFLGKRTDEAAFQKLMSNLDSNRDNEVDFQEYCVFLSCIAMMCNEFFEGFPDKQPRKK
Organism_Source Homo sapiens
Functional_Classification S100 proteins
Cellular_Localization Cytoplasm
Gene_Names S100A4
UniProt_ID P26447
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name NMIIB
Peptide_Sequence QRELEXATETADXMNREVSXLKXKLRRGDLPFVVPRRMA
Peptide_Length 39
Peptide_SMILES CSCC[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C
Chemical_Modification B6=alpha-aminoisobutyric acid; B13=alpha-aminoisobutyric acid; B20=alpha-aminoisobutyric acid; B23=alpha-aminoisobutyric acid
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 4341.98
Aliphatic_Index 70.00000
Aromaticity 0.02564
Average_Rotatable_Bonds 3.84615
Charge_at_pH_7 2.00537
Isoelectric_Point 10.72103
Number_of_Hydrogen_Bond_Acceptors 61
Number_of_Hydrogen_Bond_Donors 69
Topological_Polar_Surface_Area 1945.65000
X_logP_energy -21.90788
Interaction Information
Affinity KD=11.5 nM
Affinity_Assay Isothermal titration calorimetry
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title A Constrained Helical Peptide Against S100A4 Inhibits Cell Motility in Tumor Cells.
Release_Year 2015
PMID 25763457
DOI 10.1111/cbdd.12553