Structure of PDB 7alv Chain A Binding Site BS02

Receptor Information
>7alv 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]
KDYRKKYRKYVRSRFQCIELNKRYTRLRLIKEHSPIKMELLFDPDEPVHT
VVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRS
LGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTD
WQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEIL
GFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTG
LKQQMESGKSLAQTSKTTTAVYVFFLSSLLCAHLWGLCSLAADGIWNQKI
LFEESDLRNHGLQDVSAFLRMNLFQKEVKFYSFIHMTFQEFFAAMYYLLE
ESRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERSYLEKKLSCKISQQI
RLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQRAMDYFPKIE
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 chain7alv 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7alv Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition.
Resolution2.835 Å
Binding residue
(original residue number in PDB)		Y168 T169 L171 G229 G231 K232 T233 I234 Y381 P412 W416 H522
Binding residue
(residue number reindexed from 1)		Y24 T25 L27 G58 G60 K61 T62 I63 Y210 P241 W245 H335
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:7alv, PDBe:7alv, PDBj:7alv
PDBsum7alv
PubMed34687713
UniProtQ96P20|NLRP3_HUMAN NACHT, LRR and PYD domains-containing protein 3 (Gene Name=NLRP3)

[Back to BioLiP]