Structure of PDB 8swk Chain B Binding Site BS02

Receptor Information
>8swk Chain B (length=818) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKDYRKKYRKYVRSRFQCIEDRNARLGESVSLNKRYTRLRLIKESPIKME
LLFDPDDEHSEPVHTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYL
FYIHCREVSLVTQRSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDE
LQGAFDEHIGPLCTDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALE
KLQHLLDHPRHVEILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLF
TMCFIPLVCWIVCTGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLQPLCA
HLWGLCSLAADGIWNQKILFEESDLRNHGLQKADVSAFLRMNLFQKEVDC
EKFYSFIHMTFQEFFAAMYYLLELPSRDVTVLLENYGKFEKGYLIFVVRF
LFGLVNQERTSYLEKKLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLE
LFYCLYEMQEEDFVQRAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESL
SLGFLHNLTSSFCRGLFSVLSTSQSLTELDLSDNSLGDPGMRVLCETLQH
PGCNIRRLWLGRCGLSHECCFDISLVLSSNQKLVELDLSDNALGDFGIRL
LCVGLKHLLCNLKKLWLVSCCLTSACCQDLASVLSTSHSLTRLYVGENAL
GDSGVAILCEKAKNPQCNLQKLGLVNSGLTSVCCSALSSVLSTNQNLTHL
YLRGNTLGDKGIKLLCEGLLHPDCKLQVLELDNCNLTSHCCWDLSTLLTS
SQSLRKLSLGNNDLGDLGVMMFCEVLKQQSCLLQNLGLSEMYFNYETKSA
LETLQEEKPELTVVFEPS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8swk Chain B 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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PDB8swk Cryo-EM structures of NLRP3 reveal its self-activation mechanism
Resolution4.32 Å
Binding residue
(original residue number in PDB)		Y168 T169 L171 G231 T233 I234 H260 E306 P412 W416 H522
Binding residue
(residue number reindexed from 1)		Y36 T37 L39 G75 T77 I78 H104 E150 P256 W260 H358
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:8swk, PDBe:8swk, PDBj:8swk
PDBsum8swk
PubMed
UniProtQ96P20|NLRP3_HUMAN NACHT, LRR and PYD domains-containing protein 3 (Gene Name=NLRP3)

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