PPIRE18813

Target Protein Information
Protein_Name Protein S100-B
Protein_Sequence MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE
Organism_Source Bos taurus
Functional_Classification EF hand proteins
Cellular_Localization Cytoplasm
Gene_Names S100B
UniProt_ID P02638
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name NDR62-87
Peptide_Sequence KRLRRSAHARKETEFLRLKRTRLGLE
Peptide_Length 26
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)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 3221.81
Aliphatic_Index 82.69231
Aromaticity 0.03846
Average_Rotatable_Bonds 4.50000
Charge_at_pH_7 7.09331
Isoelectric_Point 12.39393
Hydrogen_Bond_Acceptors 44
Hydrogen_Bond_Donors 58
Topological_Polar_Surface_Area 1503.45000
X_logP_energy -14.79331
Interaction Information
Affinity KD=20 uM
Affinity_Assay NMR chemical shift perturbation
PDB_ID 1PSB
Type Affinity ligand
Structure
Reference Information
Document_Type Research Articles
Title Structure of the Ca2+/S100B/NDR Kinase Peptide Complex: Insights into S100 Target Specificity and Activation of the Kinase
Release_Year 2003
PMID 14661952
DOI 10.1021/bi035089a