Structure of PDB 8fvu Chain A Binding Site BS01

Receptor Information
>8fvu Chain A (length=1361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATQQKASDERISQFDHNLLPELSALLGLDAVQLAKELEEEEQKERAKMQ
KGYNSQMRSEAKRLKTFVTYEPYSSWIPQEMAAAGFYFTGVKSGIQCFCC
SLILFGAGLTRLPIEDHKRFHPDCGFLLNKDVGNIAKYDIRVKNLKSRLR
GGKMRYQEEEARLASFRNWPFYVQGISPCVLSEAGFVFTGKQDTVQCFSC
GGCLGNWEEGDDPWKEHAKWFPKCEFLRSKKSSEEITQYIQSYKGFVDIT
GEHFVNSWVQRELPMASAYCNDSIFAYEELRLDSFKDWPRESAVGVAALA
KAGLFYTGIKDIVQCFSCGGCLEKWQEGDDPLDDHTRCFPNCPFLQNMKS
SAQWFQEAKNLNEQLRAAYTSASFRHMSLLDISSDLATDHLLGCDLSIAS
KHISKPVQEPLVLPEVFGNLNSVMCVEGEAGSGKTVLLKKIAFLWASGCC
PLLNRFQLVFYLSLSSTRPDEGLASIICDQLLEKEGSVTEMCVRNIIQQL
KNQVLFLLDDYKEICSIPQVIGKLIQKNHLSRTCLLIAVRTNRARDIRRY
LETILEIKAFPFYNTVCILRKLFSHNMTRLRKFMVYFGKNQSLQKIQKTP
LFVAAICAHWFQYPFDPSFDDVAVFKSYMERLSLRNKATAEILKATVSSC
GELALKGFFSCCFEFNDDDLAEAGVDEDEDLTMCLMSKFTAQRLRPFYRF
LSPAFQEFLAGMRLIELLDSDRQEHQDLGLYHLKQINSPMMTVSAYNNFL
NYVSSLPSTKAGPKIVSHLLHLVDNKESLENISENDDYLKHQPEISLQMQ
LLRGLWQICPQAYFSMVSEHLLVLALKTAYQSNTVAACSPFVLQFLQGRT
LTLGALNLQYFFDHPESLSLLRSIHFPIRGNKTSPRAHFSVLETCFDKSQ
VPTIDQDYASAFEPMNEWERNLAEKEDNVKSYMDMQRRASPDLSTGYWKL
SPKQYKIPCLEVDVNDIDVVGQDMLEILMTVFSASQRIELHLNHSRGFIE
SIRPALELSKASVTKCSISKLELSAAEQELLLTLPSLESLEVSGTIQSQD
QIFPNLDKFLCLKELSVDLEGNINVFSVIPEEFPNFHHMEKLLIQISAEY
DPSKLVKLIQNSPNLHVFHLKCNFFSDFGSLMTMLVSCKKLTEIKFSDSF
FQAVPFVASLPNFISLKILNLEGQQFPDEETSEKFAYILGSLSNLEELIL
PTGDGIYRVAKLIIQQCQQLHCLRVLSFFKTLNDDSVVEIAKVAISGGFQ
KLENLKLSINHKITEEGYRNFFQALDNMPNLQELDISRHFTECIKAQATT
VKSLSQCVLRLPRLIRLNMLSWLLDADDIALLNVMKERHPQSKYLTILQK
WILPFSPIIQK
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 chain8fvu 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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PDB8fvu Cryo-EM structure of human Needle/NAIP/NLRC4 (R288A)
Resolution3.6 Å
Binding residue
(original residue number in PDB)		L422 G473 G475 K476 T477 V478
Binding residue
(residue number reindexed from 1)		L380 G431 G433 K434 T435 V436
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004869 cysteine-type endopeptidase inhibitor activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0043027 cysteine-type endopeptidase inhibitor activity involved in apoptotic process
GO:0046872 metal ion binding
GO:0120283 protein serine/threonine kinase binding
Biological Process
GO:0002221 pattern recognition receptor signaling pathway
GO:0006915 apoptotic process
GO:0006954 inflammatory response
GO:0007399 nervous system development
GO:0010466 negative regulation of peptidase activity
GO:0010804 negative regulation of tumor necrosis factor-mediated signaling pathway
GO:0016045 detection of bacterium
GO:0032731 positive regulation of interleukin-1 beta production
GO:0042742 defense response to bacterium
GO:0042981 regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0043524 negative regulation of neuron apoptotic process
GO:0045087 innate immune response
GO:0046330 positive regulation of JNK cascade
GO:0046456 icosanoid biosynthetic process
GO:0050729 positive regulation of inflammatory response
GO:0070269 pyroptotic inflammatory response
Cellular Component
GO:0005737 cytoplasm
GO:0016323 basolateral plasma membrane
GO:0061702 canonical inflammasome complex
GO:0072557 IPAF inflammasome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8fvu, PDBe:8fvu, PDBj:8fvu
PDBsum8fvu
PubMed38177670
UniProtQ13075|BIRC1_HUMAN Baculoviral IAP repeat-containing protein 1 (Gene Name=NAIP)

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