Structure of PDB 7crc Chain B Binding Site BS02

Receptor Information
>7crc Chain B (length=1112) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIWKHQVFPSFHGADVRKTILSHILESFRRKGIDPFIDNNIERSKSIGHE
LKEAIKGSKIAIVLLSKNYASSSWCLDELAEIMKCRELLGQIVMTIFYEV
DPTDIKKQTGEFGKAFTKTCKGKTKEYVERWRKALEDVATIAGYHSHKWR
NEADMIEKIATDVSNMLNSFKPSRDFNGLVGMRAHMDMLEQLLRLVLDEV
RMIGIWGPPGIGKTTIARFLFNQVSDRFQLSAIMVNIKGCYPRPCFDEYS
AQLQLQNQMLSQMINHKDIMISHLGVAQERLRDKKVFLVLDEVDQLGQLD
ALAKETRWFGPGSRIIITTEDLGVLKAHGINHVYKVGYPSNDEAFQIFCM
NAFGQKQPHEGFDEIAREVMALAGELPLGLKVLGSALRGKSKPEWERTLP
RLKTSLDGKIGSIIQFSYDALCDEDKYLFLYIACLFNKESTTKVEGLLGK
FLDVRQGLHILAQKSLISIEDGNIYMHTLLEQFGRETSRKQFIHHGYTKH
QLLVGERDICEVLNDDTIDSRRFIGINLDLYKNVEELNISEKALERIHDF
QFVRINGKNHALHERLQGLIYQSPQIRSLHWKCYQNICLPSTFNSEFLVE
LDMSFSKLQKLWEGTKQLRNLKWMDLSYSSYLKELPNLSTATNLEELKLR
NCSSLVELPSSIEKLTSLQILDLHRCSSLVELPSFGNATKLEILNLENCS
SLVKLPPSINANNLQELSLTNCSRVVELPAIENATNLWKLNLLNCSSLIE
LPLSIGTATNLKHLDFRGCSSLVKLPSSIGDMTNLEVFYLSNCSNLVELP
SSIGNLRKLTLLLMRGCSKLETLPTNINLKSLHTLNLIDCSRLKSFPEIS
THIKYLRLIGTAIKEVPLSIMSWSPLAHFQISYFESLKEFPHALDIITEL
QLSKDIQEVPPWVKRMSRLRALRLNNCNNLVSLPQLPDSLAYLYADNCKS
LERLDCCFNNPEIRLYFPKCFKLNQEARDLIMHTSTRNFAMLPGTQVPAC
FNHRATSLKIKLKESPLPTTLTFKACIMLVNEEMSYDLKSMSVDIVIRDE
QNDLKVQCTPSYHQCTEIYVLTEHIYTFELEVEEVTSTELVFEFTSVNES
ICKIGECGILQR
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 chain7crc Chain B Residue 1302 [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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PDB7crc Direct pathogen-induced assembly of an NLR immune receptor complex to form a holoenzyme.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		F91 H92 G93 I127 W154 E158
Binding residue
(residue number reindexed from 1)		F11 H12 G13 I47 W74 E78
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.2.6: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase.
Gene Ontology
Biological Process
GO:0006950 response to stress
GO:0006952 defense response
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7crc, PDBe:7crc, PDBj:7crc
PDBsum7crc
PubMed33273071
UniProtQ9ZSN5

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