Structure of PDB 8ri2 Chain A Binding Site BS02

Receptor Information
>8ri2 Chain A (length=486) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYRKKYRKYVRSRFQCIEDLNKRYTRLRLIKEHPIKMELLFDPDDEHSE
PVHTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLV
TQRSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGP
LCTDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRH
VEILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWI
VCTGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLQCAHLWGLCSLAADGI
WNQKILFEESDLRNHGLQKADVSAFLRMNLFQKCEKFYSFIHMTFQEFFA
AMYYLLEEELPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLE
KKLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFV
QRAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESL
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 chain8ri2 Chain A Residue 702 [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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PDB8ri2 Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y168 T169 L171 G229 G231 K232 T233 I234 Y381 P412 H522
Binding residue
(residue number reindexed from 1)		Y25 T26 L28 G62 G64 K65 T66 I67 Y214 P245 H342
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:8ri2, PDBe:8ri2, PDBj:8ri2
PDBsum8ri2
PubMed38175811
UniProtQ96P20|NLRP3_HUMAN NACHT, LRR and PYD domains-containing protein 3 (Gene Name=NLRP3)

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