Structure of PDB 7vtp Chain F Binding Site BS01

Receptor Information
>7vtp Chain F (length=795) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYRKKYRKYVRSRFQCISVSLNKRYTRLRLIKEHRSPIKMELLFDPDDEH
SEPVHTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVS
LVTQRSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHI
GPLCTDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHP
RHVEILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVC
WIVCTGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLLCAHLWGLCSLAAD
GIWNQKILFEESDLRNHGLQKADVSAFLRMNLFKFYSFIHMTFQEFFAAM
YYLLPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEKKLSCK
ISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQRAMDY
FPKIEINLSTRMDHMVSSFCIENCHRVESLSLGFLHTSSFCRGLFSVLST
SQSLTELDLSDNSLGDPGMRVLCETLQHPGCNIRRLWLGRCGLSHECCFD
ISLVLSSNQKLVELDLSDNALGDFGIRLLCVGLKHLLCNLKKLWLVSCCL
TSACCQDLASVLSTSHSLTRLYVGENALGDSGVAILCEKAKNPQCNLQKL
GLVNSGLTSVCCSALSSVLSTNQNLTHLYLRGNTLGDKGIKLLCEGLLHP
DCKLQVLELDNCNLTSHCCWDLSTLLTSSQSLRKLSLGNNDLGDLGVMMF
CEVLKQQSCLLQNLGLSEMYFNYETKSALETLQEEKPELTVVFEP
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 chain7vtp Chain F Residue 1501 [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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PDB7vtp Structural basis for the oligomerization-mediated regulation of NLRP3 inflammasome activation.
Resolution3.23 Å
Binding residue
(original residue number in PDB)		R167 Y168 T169 G229 G231 K232 T233 I234 F373 Y381 P412 W416 H522
Binding residue
(residue number reindexed from 1)		R24 Y25 T26 G64 G66 K67 T68 I69 F208 Y216 P247 W251 H340
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:7vtp, PDBe:7vtp, PDBj:7vtp
PDBsum7vtp
PubMed35254907
UniProtQ96P20|NLRP3_HUMAN NACHT, LRR and PYD domains-containing protein 3 (Gene Name=NLRP3)

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