Structure of PDB 8ej4 Chain E Binding Site BS02

Receptor Information
>8ej4 Chain E (length=850) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKDYRKKYRKYVRSRFQCIEDRNARLGESVSLNKRYTRLRLIKEHRSQQE
REQELLAIGKTKTCESPVSPIKMELLFDPDDEHSEPVHTVVFQGAAGIGK
TILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRSLGDLIMSCCPD
PNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTDWQKAERGDILL
SSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEILGFSEAKRKEYF
FKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTGLKQQMESGKSL
AQTSKTTTAVYVFFLSSLLQPRGGSQEHGLCAHLWGLCSLAADGIWNQKI
LFEESDLRNHGLQKADVSAFLRMNLFQKEVDCEKFYSFIHMTFQEFFAAM
YYLLEELKLPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEK
KLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQ
RAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESLSLGFLHTSSFCRGLF
SVLSTSQSLTELDLSDNSLGDPGMRVLCETLQHPGCNIRRLWLGRCGLSH
ECCFDISLVLSSNQKLVELDLSDNALGDFGIRLLCVGLKHLLCNLKKLWL
VSCCLTSACCQDLASVLSTSHSLTRLYVGENALGDSGVAILCEKAKNPQC
NLQKLGLVNSGLTSVCCSALSSVLSTNQNLTHLYLRGNTLGDKGIKLLCE
GLLHPDCKLQVLELDNCNLTSHCCWDLSTLLTSSQSLRKLSLGNNDLGDL
GVMMFCEVLKQQSCLLQNLGLSEMYFNYETKSALETLQEEKPELTVVFEP
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain8ej4 Chain E Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ej4 Cryo-EM structures of the active NLRP3 inflammasome disc.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		K232 T233 D302
Binding residue
(residue number reindexed from 1)		K100 T101 D170
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:8ej4, PDBe:8ej4, PDBj:8ej4
PDBsum8ej4
PubMed36442502
UniProtQ96P20|NLRP3_HUMAN NACHT, LRR and PYD domains-containing protein 3 (Gene Name=NLRP3)

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