PPIRE10092

Target Protein Information
Protein_Name HLA class II histocompatibility antigen, DRB1 beta chain
Protein_Sequence MVCLKLPGGSCMTALTVTLMVLSSPLALSGDTRPRFLWQPKRECHFFNGTERVRFLDRYFYNQEESVRFDSDVGEFRAVTELGRPDAEYWNSQKDILEQARAAVDTYCRHNYGVVESFTVQRRVQPKVTVYPSKTQPLQHHNLLVCSVSGFYPGSIEVRWFLNGQEEKAGMVSTGLIQNGDWTFQTLVMLETVPRSGEVYTCQVEHPSVTSPLTVEWRARSESAQSKMLSGVGGFVLGLLFLGAGLFIYFRNQKGHSGLQPTGFLS
Organism_Source Homo sapiens
Functional_Classification MHC class II molecules
Cellular_Localization Plasma membrane
Gene_Names HLA-DRB1
UniProt_ID P01911
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Pyrrolinone-peptide hybrid ligand 20
Peptide_Sequence PKYXXTLKLAT
Peptide_Length 11
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Chemical_Modification X4=bispyrrolinone scaffold with isopropyl side chain; X5=bispyrrolinone scaffold with N-methyl substitution
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1148.37
Aliphatic_Index 80.00000
Aromaticity 0.09091
Average_Rotatable_Bonds 3.36364
Charge_at_pH_7 1.99654
Isoelectric_Point 10.24761
Number_of_Hydrogen_Bond_Acceptors 17
Number_of_Hydrogen_Bond_Donors 17
Topological_Polar_Surface_Area 453.06000
X_logP_energy -3.98620
Interaction Information
Affinity IC50=1.39 uM
Affinity_Assay scintillation proximity assay
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title A high-throughput fluorescence polarization assay for signal transducer and activator of transcription 3.
Release_Year 1999
PMID None
DOI 10.1021/ja991251e