PPIPT02550

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-POP1-22
Peptide_Sequence QXLRRXQKLWTA
Peptide_Length 12
Peptide_SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)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](CCCCN)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 X2=(S)-2-(4-pentenyl)alanine; X6=(S)-2-(4-pentenyl)alanine
Cyclization_Method side chain-side chain cyclization; X2<-->X6; other bonds
Linear/Cyclic Cyclic
N-terminal_Modification FITC
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1413.65
Aliphatic_Index 73.33333
Aromaticity 0.08333
Average_Rotatable_Bonds 4.00000
Charge_at_pH_7 2.99768
Isoelectric_point 12.51648
Number_of_Hydrogen_Bond_Acceptors 19
Number_of_Hydrogen_Bond_Donors 24
Topological_Polar_Surface_Area 655.44000
X_logP_energy -6.60266
Interaction Information
Affinity KD=0.044 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