PPIRE08264

Target Protein Information
Protein_Name Kelch-like ECH-associated protein 1
Protein_Sequence MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Organism_Source Homo sapiens
Functional_Classification ubiquitin ligase adaptor
Cellular_Localization Cytoplasm
Gene_Names KEAP1
UniProt_ID Q14145
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name Ac-ADEETGEFL-NH2
Peptide_Sequence ADEETGEFL
Peptide_Length 9
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)[C@@H](C)O)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 1010.02
Aliphatic_Index 54.44444
Aromaticity 0.11111
Average_Rotatable_Bonds 3.66667
Charge_at_pH_7 -3.99624
Isoelectric_Point 3.33171
Number_of_Hydrogen_Bond_Acceptors 15
Number_of_Hydrogen_Bond_Donors 15
Topological_Polar_Surface_Area 465.55000
X_logP_energy -4.33330
Interaction Information
Affinity KD=170 nM
Affinity_Assay fluorescence anisotropy
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
Release_Year 2021
PMID 33683866
DOI 10.1021/jacs.0c09799