Structure of PDB 8wsm Chain A Binding Site BS01

Receptor Information
>8wsm Chain A (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYRKKYRKYVRSRFQCIEVSLNKRYTRLRLIKESPIKMELLFDPDSEPV
HTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQ
RSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLC
TDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVE
ILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVC
TGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLCAHLWGLCSLAADGIWNQ
KILFEESDLRNHGLQKADVSAFLRMNLFQKEKFYSFIHMTFQEFFAAMYY
LLEEPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEKKLSCK
ISQQIRLELLKWIEVKAKIQPSQLELFYCLYEMQEEDFVQRAMDYFPKIE
INLSTRMDHMVSSFCIENCHRV
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 chain8wsm 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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PDB8wsm Discovery of Novel NLRP3 Inflammasome Inhibitors Composed of an Oxazole Scaffold Bearing an Acylsulfamide.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y168 T169 G229 G231 K232 T233 I234 Y381 P412 H522
Binding residue
(residue number reindexed from 1)		Y26 T27 G60 G62 K63 T64 I65 Y212 P243 H338
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:8wsm, PDBe:8wsm, PDBj:8wsm
PDBsum8wsm
PubMed38116417
UniProtQ96P20|NLRP3_HUMAN NACHT, LRR and PYD domains-containing protein 3 (Gene Name=NLRP3)

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