Structure of PDB 5yud Chain A Binding Site BS01

Receptor Information
>5yud Chain A (length=1238) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRISEIDYEFLPELSALLGVDAFQVAKSQEEEEHKERMKMKKGFNSQMRS
EAKRLKTFETYDTFRSWTPQEMAAAGFYHTGVRLGVQCFCCSLILFGNSL
RKLPIERHKKLRPECEFLQGKDVGNIGKYDIRVKRPEKMLRGGKARYHEE
EARLESFEDWPFYAHGTSPRVLSAAGFVFTGKRDTVQCFSCGGSLGNWEE
GDDPWKEHAKWFPKCEFLQSKKSSEEIAQYIQSYEGFVSEQLRDNYTKAT
FRHMNLPEVCSSLGTDHLLSCDVSIISKHISQPVQEALTIPEVFSNLNSV
MCVEGETGSGKTTFLKRIAFLWASGCCPLLYRFQLVFYLSLSSITPDQGL
ANIICAQLLGAGGCISEVCLSSSIQQLQHQVLFLLDDYSGLASLPQALHT
LITKNYLSRTCLLIAVHTNRVRDIRLYLGTSLEIQEFPFYNTVSVLRKFF
SHDIICVEKLIIYFIDNKDLQGVYKTPLFVAAVCTDWIQNASAQDKFQDV
TLFQSYMQYLSLKYKATAEPLQATVSSCGQLALTGLFSSCFEFNSDDLAE
AGVDEDEKLTTLLMSKFTAQRLRPVYRFLGPLFQEFLAAVRLTELLSSDR
QEDQDLGLYYLRQIDSPLKAINSFNIFLYYVSSHSSSKAAPTVVSHLLQL
VDEKESLENMSENEDYMKLHPQTFLWFQFVRGLWLVSPESSSSFVSEHLL
RLALIFAYESNTVAECSPFILQFLRGKTLALRVLNLQYFRDHPESLLLLR
SLKVSINGNKMSSYVDYSFKTYFENLQPPAIDEEYTSAFEHISEWRRNFA
QDEEIIKNYENIRPRALPDISEGYWKLSPKPCKIPKLEVQVNNTDAADQA
LLQVLMEVFSASQSIEFRLFNSSGFLESICPALELSKASVTKCSMSRLEL
SRAEQELLLTLPALQSLEVSETNQLPEQLFHNLHKFLGLKELCVRLDGKP
NVLSVLPREFPNLLHMEKLSIQTSTESDLSKLVKFIQNFPNLHVFHLKCD
FLSNCESLMAVLASCKKLREIEFSGRCFEAMTFVNILPNFVSLKILNLKD
QQFPDKETSEKFAQALGSLRNLEELLVPTGDGIHQVAKLIVRQCLQLPCL
RVLTFHDILDDDSVIEIARAATSGGFQKLENLDISMNHKITEEGYRNFFQ
ALDNLPNLQELNICRNIPGRIQVQATTVKALGQCVSRLPSLIRLHMLSWL
LDEEDMKVINDVKERHPQSKRLIIFWKLIVPFSPVILE
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 chain5yud 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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PDB5yud Structural basis for specific flagellin recognition by the NLR protein NAIP5.
Resolution4.28 Å
Binding residue
(original residue number in PDB)		C436 T472 G473 G475 K476 T477 T478 P642
Binding residue
(residue number reindexed from 1)		C271 T307 G308 G310 K311 T312 T313 P477
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5yud, PDBe:5yud, PDBj:5yud
PDBsum5yud
PubMed29182158
UniProtQ9R016|BIR1E_MOUSE Baculoviral IAP repeat-containing protein 1e (Gene Name=Naip5)

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