Structure of PDB 7rav Chain A Binding Site BS01

Receptor Information
>7rav Chain A (length=773) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKMKKGFNSQMRSEAKRLKTFETYDTFRSWTPQEMAAAGFYHTGVRLGVQ
CFCCSLILFGNSLRKLPIERHKKLRPECEFLQGKDVGNIGKYDIRVKRPE
KMLRGGKARYHEEEARLESFEDWPFYAHGTSPRVLSAAGFVFTGKRDTVQ
CFSCGGSLGNWEEGDDPWKEHAKWFPKCEFLQSKKSSEEIAQYIQSYEGF
VHVTGEHFVKSWVRRELPMVSAYCNDSVFANEELRMDMFKGVEALVRAGF
FYTGKKDIVRCFSCGGCLEKWAEGDDPMEDHIKFFPECVFLQTLKSARSL
SEQLRDNYTKATFRHMNLPEVCSSLGTDHLLSCDVSIISKHISQPVQEAL
TIPEVFSNLNSVMCVEGETGSGKTTFLKRIAFLWASGCCPLLYRFQLVFY
LSLSSITPDQGLANIICAQLLGAGGCISEVCLSSSIQQLQHQVLFLLDDY
SGLASLPQALHTLITKNYLSRTCLLIAVHTNRVRDIRLYLGTSLEIQEFP
FYNTVSVLRKFFSHDIICVEKLIIYFIDNKDLQGVYKTPLFVAAVCTDWI
QNASAQDKFQDVTLFQSYMQYLSLKYKATAEPLQATVSSCGQLALTGLFS
SCFEFNSDDLAEAGVDEDEKLTTLLMSKFTAQRLRPVYRFLGPLFQEFLA
AVRLTELLSSDRQEDQDLGLYYLRQIDSPLKAINSFNIFLYYVSSHSSSK
AAPTVVSHLLQLVDSSFVSEHLLRLALIFAYESNTVAECSPFILQFLRGK
TLALRVLNLQYFRDHPESLLLLR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7rav Chain A 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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PDB7rav Mechanism of NAIP-NLRC4 inflammasome activation revealed by cryo-EM structure of unliganded NAIP5.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		C425 C436 G473 S474 G475 K476 T477 T478 R482 D551 D552 V610 P642
Binding residue
(residue number reindexed from 1)		C322 C333 G370 S371 G372 K373 T374 T375 R379 D448 D449 V507 P539
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0043027 cysteine-type endopeptidase inhibitor activity involved in apoptotic process
GO:0046872 metal ion binding
Biological Process
GO:0006915 apoptotic process
GO:0006954 inflammatory response
GO:0016045 detection of bacterium
GO:0032731 positive regulation of interleukin-1 beta production
GO:0042742 defense response to bacterium
GO:0043066 negative regulation of apoptotic process
GO:0045087 innate immune response
GO:0046718 symbiont entry into host cell
GO:0050829 defense response to Gram-negative bacterium
GO:0070269 pyroptotic inflammatory response
Cellular Component
GO:0072557 IPAF inflammasome complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7rav, PDBe:7rav, PDBj:7rav
PDBsum7rav
PubMed36604500
UniProtQ9R016|BIR1E_MOUSE Baculoviral IAP repeat-containing protein 1e (Gene Name=Naip5)

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