PPIPT02547

Target Protein Information
Protein_Name NACHT, LRR and PYD domains-containing protein 3
Protein_Sequence MKMASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPKWGSDNARVSNPTVICQEDSIEEEWMGLLEYLSRISICKMKKDYRKKYRKYVRSRFQCIEDRNARLGESVSLNKRYTRLRLIKEHRSQQEREQELLAIGKTKTCESPVSPIKMELLFDPDDEHSEPVHTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLQPRGGSQEHGLCAHLWGLCSLAADGIWNQKILFEESDLRNHGLQKADVSAFLRMNLFQKEVDCEKFYSFIHMTFQEFFAAMYYLLEEEKEGRTNVPGSRLKLPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEKKLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQRAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESLSLGFLHNMPKEEEEEEKEGRHLDMVQCVLPSSSHAACSHGLVNSHLTSSFCRGLFSVLSTSQSLTELDLSDNSLGDPGMRVLCETLQHPGCNIRRLWLGRCGLSHECCFDISLVLSSNQKLVELDLSDNALGDFGIRLLCVGLKHLLCNLKKLWLVSCCLTSACCQDLASVLSTSHSLTRLYVGENALGDSGVAILCEKAKNPQCNLQKLGLVNSGLTSVCCSALSSVLSTNQNLTHLYLRGNTLGDKGIKLLCEGLLHPDCKLQVLELDNCNLTSHCCWDLSTLLTSSQSLRKLSLGNNDLGDLGVMMFCEVLKQQSCLLQNLGLSEMYFNYETKSALETLQEEKPELTVVFEPSW
Organism_Source Homo sapiens
Functional_Classification NLRP family innate immunity protein
Cellular_Localization Cytoplasm
Gene_Names NLRP3
UniProt_ID Q96P20
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name fSAH-POP1-19
Peptide_Sequence XQXLRRXQWFLWTA
Peptide_Length 14
Peptide_SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
Chemical_Modification X1=(S)-2-(4-pentenyl)alanine; X3=(S)-2-(4-pentenyl)alanine; X7=(S)-2-(4-pentenyl)alanine
Cyclization_Method multi-point cyclization; X1<-->X7; other bonds
Linear/Cyclic Cyclic
N-terminal_Modification FITC
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1675.91
Aliphatic_Index 62.85714
Aromaticity 0.21429
Average_Rotatable_Bonds 3.71429
Charge_at_pH_7 1.99798
Isoelectric_point 12.50011
Hydrogen_Bond_Acceptors 20
Hydrogen_Bond_Donors 26
Topological_Polar_Surface_Area 703.41000
X_logP_energy -5.16396
Interaction Information
Affinity KD=0.39 uM
Affinity_Assay fluorescence polarization
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Patent
Title STAPLED PEPTIDES AS PYRIN-DOMAIN TARGETED NLRP3 INFLAMMASOME INHIBITORS
Release_Year 2021
Patent_ID US20210238228A1