Structure of PDB 7vtq Chain A Binding Site BS02

Receptor Information
>7vtq Chain A (length=789) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYCKMYRRHVRSRFYSISVDLNSRYTQLQLVKESLKLELLFEPEDGHSEP
VHTVVFQGAAGIGKTILARKIMLDWALGKLFKDKFDYLFFIHCREVSLRT
PRSLADLIVSCWPDPNPPVCKILRKPSRILFLMDGFDELQGAFDEHIGEV
CTDWQKAVRGDILLSSLIRKKLLPKASLLITTRPVALEKLQHLLDHPRHV
EILGFSEAKRKEYFFKYFSNELQAREAFRLIQENEVLFTMCFIPLVCWIV
CTGLKQQMETGKSLAQTSKTTTAVYVFFLSSLLFSDYLQGLCSLAADGIW
NQKILFEECDLRKHGLQKTDVSAFLRMNRFYSFSHMTFQEFFAAMYYLLN
RDVKVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEKKLSCKISQQVR
LELLKWIEVKAKAKKLQWQPSQLELFYCLYEMQEEDFVQSAMDHFPKIEI
NLSTRMDHVVSSFCIKNCHRVKTLSLGFFHTSSFCRGLFSSLSTNRSLTE
LDLSDNTLGDPGMRVLCEALQHPGCNIQRLWLGRCGLSHQCCFDISSVLS
SSQKLVELDLSDNALGDFGIRLLCVGLKHLLCNLQKLWLVSCCLTSACCQ
DLALVLSSNHSLTRLYIGENALGDSGVQVLCEKMKDPQCNLQKLGLVNSG
LTSICCSALTSVLKTNQNFTHLYLRSNALGDTGLRLLCEGLLHPDCKLQM
LELDNCSLTSHSCWNLSTILTHNHSLRKLNLGNNDLGDLCVVTLCEVLKQ
QGCLLQSLQLGEMYLNRETKRALEALQEEKPELTIVFEI
Ligand information
Ligand ID7YN
InChIInChI=1S/C20H22N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h3,5,9-11,24H,4,6-8H2,1-2H3,(H2,21,22,23)
InChIKeyWBBMLFLTCGFUSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4C=CCc24
OpenEye OEToolkits 2.0.7CC(C)(c1cc(oc1)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CC=C4)CCC3)O
FormulaC20 H22 N2 O5 S
Name1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea
ChEMBL
DrugBank
ZINC
PDB chain7vtq Chain A Residue 1502 [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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PDB7vtq Structural basis for the oligomerization-mediated regulation of NLRP3 inflammasome activation.
Resolution3.55 Å
Binding residue
(original residue number in PDB)		A223 A224 R347 I407 F573 R576 E627 Y630 M659
Binding residue
(residue number reindexed from 1)		A59 A60 R183 I243 F370 R373 E424 Y427 M456
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0035591 signaling adaptor activity
GO:0043531 ADP binding
GO:0043565 sequence-specific DNA binding
GO:0070273 phosphatidylinositol-4-phosphate binding
GO:0140297 DNA-binding transcription factor binding
GO:0140299 molecular sensor activity
GO:1901981 phosphatidylinositol phosphate binding
Biological Process
GO:0002221 pattern recognition receptor signaling pathway
GO:0002523 leukocyte migration involved in inflammatory response
GO:0002526 acute inflammatory response
GO:0002720 positive regulation of cytokine production involved in immune response
GO:0002830 positive regulation of type 2 immune response
GO:0006954 inflammatory response
GO:0007231 osmosensory signaling pathway
GO:0009595 detection of biotic stimulus
GO:0014070 response to organic cyclic compound
GO:0032731 positive regulation of interleukin-1 beta production
GO:0032736 positive regulation of interleukin-13 production
GO:0032753 positive regulation of interleukin-4 production
GO:0032754 positive regulation of interleukin-5 production
GO:0044546 NLRP3 inflammasome complex assembly
GO:0045087 innate immune response
GO:0045471 response to ethanol
GO:0045630 positive regulation of T-helper 2 cell differentiation
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0050727 regulation of inflammatory response
GO:0050729 positive regulation of inflammatory response
GO:0050830 defense response to Gram-positive bacterium
GO:0051260 protein homooligomerization
GO:0051607 defense response to virus
GO:0070269 pyroptotic inflammatory response
GO:0071222 cellular response to lipopolysaccharide
GO:0071224 cellular response to peptidoglycan
GO:1901223 negative regulation of non-canonical NF-kappaB signal transduction
GO:2000321 positive regulation of T-helper 17 cell differentiation
GO:2000553 positive regulation of T-helper 2 cell cytokine production
Cellular Component
GO:0000139 Golgi membrane
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005815 microtubule organizing center
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0016020 membrane
GO:0031021 interphase microtubule organizing center
GO:0061702 canonical inflammasome complex
GO:0072559 NLRP3 inflammasome complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7vtq, PDBe:7vtq, PDBj:7vtq
PDBsum7vtq
PubMed35254907
UniProtQ8R4B8|NLRP3_MOUSE NACHT, LRR and PYD domains-containing protein 3 (Gene Name=Nlrp3)

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