PPIRE15783

Target Protein Information
Protein_Name Protein S100-B
Protein_Sequence MSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFEHE
Organism_Source Homo sapiens
Functional_Classification calcium binding proteins
Cellular_Localization Cytoplasm
Gene_Names S100B
UniProt_ID P04271
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name NDR(62-87)
Peptide_Sequence KRLRRSAHARKETEFLRLKRTRLGLEY
Peptide_Length 27
Peptide_SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Acetyl
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 3384.99
Aliphatic_Index 79.62963
Aromaticity 0.07407
Average_Rotatable_Bonds 4.48148
Charge_at_pH_7 7.09246
Isoelectric_Point 12.14359
Number_of_Hydrogen_Bond_Acceptors 46
Number_of_Hydrogen_Bond_Donors 60
Topological_Polar_Surface_Area 1552.78000
X_logP_energy -14.36021
Interaction Information
Affinity KD=0.4 uM
Affinity_Assay Isothermal Titration Calorimetry
PDB_ID 1PSB
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Thermodynamic and Kinetics Analysis of Peptides Derived from CapZ NDR p53 HDM2 and HDM4 Binding to Human S100B
Release_Year 2012
PMID 22913742
DOI 10.1021/bi300865g