Structure of PDB 7wbu Chain A Binding Site BS01

Receptor Information
>7wbu Chain A (length=898) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKINPYRSHMKQKFQVLWEKEPCLLVPEDFYEETTKIEYELLSTVYLDAS
SPTVVLHGPEGIGKTTFLRKVMLEWAKGNLWRDRFSFVFFLTGREMNGVT
DMSLVELLSRDWPESSEPIEDIFSQPERILFILDGMEELKFDLDCNADLC
EDWEQPQSMQVVLQSLLQKQMLPECSLLLALSKMGMRKNYSLLKHMKCIF
LLGFSEHQRKLYFSHYFQEKDASSRAFSFVREKSSLFVLCQSPFLCWLVC
TSLKCQLEKGEDLELDSETITGLYVSFFTKVFRSGSETCPLKQRRARLKS
LCTLAAEGMWTCTFLFCPEDLRRNGVSESDTSMWLDMKLLHRSGDCLAFI
HTCIQEFCAAMFYMFTRPKDPPHSVIGNVTQLITRAVSGHYSRLSWTAVF
LFVFSTERMTHRLETSFGFPLSKEIKQEITQSLDTLSQCDPNNVMMSFQA
LFNCLFETQDPEFVAQVVNFFKDIDIYIGTKEELIICAACLRHCHSLQKF
HLCMEHVFPDESGCISNTIEKLTLWRDVCSAFAASEDFEILNLDNCRFDE
PSLAVLCRTLSQPVCKLRKFVCNFASNLANSLELFKVILHNPHLKHLNFY
GSSLSHMDARQLCEALKHPMCNIEELMLGKCDITGEACEDIASVLVHNKK
LNLLSLCENALKDDGVLVLCEALKNPDCALEALLLSHCCFSSAACDHLSQ
VLLYNRSLTFLDLGSNVLKDEGVTTLCESLKHPSCNLQELWLMNCYFTSV
CCVDIATVLIHSEKLKTLKLGNNKIYDAGAKQLCKALKHPKCKLENLGLE
ACELSPASCEDLASALTTCKSLTCVNLEWITLDYDGAAVLCEALVSLECS
LQLLGLNKSSYDEEIKMMLTQVEEMNPNLIISHHLWTDDEGRRRGILV
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 chain7wbu Chain A Residue 1001 [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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PDB7wbu The structure of NLRP9 reveals a unique C-terminal region with putative regulatory function.
Resolution3.42 Å
Binding residue
(original residue number in PDB)		V119 Y124 G159 I160 G161 K162 T163 T164 F302 P341 H449
Binding residue
(residue number reindexed from 1)		V26 Y31 G61 I62 G63 K64 T65 T66 F204 P243 H351
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006954 inflammatory response
GO:0045087 innate immune response
GO:0050727 regulation of inflammatory response
Cellular Component
GO:0005737 cytoplasm
GO:0061702 canonical inflammasome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wbu, PDBe:7wbu, PDBj:7wbu
PDBsum7wbu
PubMed35090055
UniProtQ288C4|NLRP9_BOVIN NACHT, LRR and PYD domains-containing protein 9 (Gene Name=NLRP9)

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