Structure of PDB 6p80 Chain A Binding Site BS01

Receptor Information
>6p80 Chain A (length=318) Species: 749537 (Escherichia coli MS 115-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHVDHKTIARFAEDKVNLPKVKADDFREQAKRLQNKLEGYLSDHPDFSLK
RMIPSGSLAKGTALRSLNDIDVAVYISGSDAPQDLRGLLDYLADRLRKAF
PNFSPDQVKPQTYSVTVSFRGSGLDVDIVPVLYSGLPDWRGHLISQEDGS
FLETSIPLHLDFIKARKRAAPKHFAQVVRLAKYWARLMKQERPNFRFKSF
MIELILAKLLDNGVDFSNYPEALQAFFSYLVSTELRERIVFEDNYPASKI
GTLSDLVQIIDPVNPVNNVARLYTQSNVDAIIDAAMDAGDAIDAAFYAPT
KQLTVTYWQKVFGSSFQG
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 chain6p80 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p80 HORMA Domain Proteins and a Trip13-like ATPase Regulate Bacterial cGAS-like Enzymes to Mediate Bacteriophage Immunity.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S60 K63 L155 H162 K201 S202 F203 N270
Binding residue
(residue number reindexed from 1)		S57 K60 L152 H159 K198 S199 F200 N267
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.85: diadenylate cyclase.
Gene Ontology
Molecular Function
GO:0001730 2'-5'-oligoadenylate synthetase activity
GO:0003725 double-stranded RNA binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0106408 diadenylate cyclase activity
Biological Process
GO:0009117 nucleotide metabolic process
GO:0051607 defense response to virus
GO:0060700 regulation of ribonuclease activity
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6p80, PDBe:6p80, PDBj:6p80
PDBsum6p80
PubMed31932165
UniProtD7Y2H2|CDNC_ECOM1 Cyclic AMP-AMP-AMP synthase (Gene Name=cdnC)

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