Structure of PDB 7zgu Chain B Binding Site BS01

Receptor Information
>7zgu Chain B (length=809) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYRKKYRKYVRSRFQCIESVSLNKRYTRLRLIKEHFDPDDEHSEPVHTV
VFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRSL
GDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTDW
QKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEILG
FSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTGL
KQQMESGKSLAQTSKTTTAVYVFFLSSLLQPRGGLCAHLWGLCSLAADGI
WNQKILFEESDLRNHGLQKADVSAFLRMNLFQKEVDCEKFYSFIHMTFQE
FFAAMYYLLERLKLPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERT
SYLEKKLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQE
EDFVQRAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESLSLGFLHHLTS
SFCRGLFSVLSTSQSLTELDLSDNSLGDPGMRVLCETLQHPGCNIRRLWL
GRCGLSHECCFDISLVLSSNQKLVELDLSDNALGDFGIRLLCVGLKHLLC
NLKKLWLVSCCLTSACCQDLASVLSTSHSLTRLYVGENALGDSGVAILCE
KAKNPQCNLQKLGLVNSGLTSVCCSALSSVLSTNQNLTHLYLRGNTLGDK
GIKLLCEGLLHPDCKLQVLELDNCNLTSHCCWDLSTLLTSSQSLRKLSLG
NNDLGDLGVMMFCEVLKQQSCLLQNLGLSEMYFNYETKSALETLQEEKPE
LTVVFEPSW
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7zgu Chain B Residue 1101 [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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PDB7zgu Cryo-EM structure of the NEK7-independent NLRP3 inflammasome
Resolution3.4 Å
Binding residue
(original residue number in PDB)		R167 A228 G229 G231 K232 T233 I234 Y381 P412 W416 H522
Binding residue
(residue number reindexed from 1)		R26 A56 G57 G59 K60 T61 I62 Y209 P240 W244 H345
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:7zgu, PDBe:7zgu, PDBj:7zgu
PDBsum7zgu
PubMed
UniProtQ96P20|NLRP3_HUMAN NACHT, LRR and PYD domains-containing protein 3 (Gene Name=NLRP3)

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