Structure of PDB 6p8j Chain A Binding Site BS01

Receptor Information
>6p8j Chain A (length=300) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSIDEAFRKFKSRLELNEREQKNASQRQNEVRDYLQTKFGIARSFLTGS
YARYTKTKPLKNINIFFVLKDSEKHYHGKAASVVLDDFHSALVEKYGSAA
VRKQARSINVDFGVHIDAEDNTDYRVVSVDAVPAFDTGDQYEIPDTASGK
WIKTDPEIHKDKATAAHQAYANEWKGLVRMVKYWNNNPKHGDLKPVKPSF
LIEVMALECLYGGWGGSFDREIQSFFATLADRVHDEWPDPAGLGPAISND
MDAARKQRAQQLLFQASQDASIAIDHARRGRNIEALRAWRALFGPKFPLS
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 chain6p8j 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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PDB6p8j HORMA Domain Proteins and a Trip13-like ATPase Regulate Bacterial cGAS-like Enzymes to Mediate Bacteriophage Immunity.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		G49 S50 R53 K56 N64 T154 H159 K182 S199 F200 D239 P245 I247
Binding residue
(residue number reindexed from 1)		G49 S50 R53 K56 N64 T154 H159 K182 S199 F200 D239 P245 I247
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.85: diadenylate cyclase.
Gene Ontology
Molecular Function
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6p8j, PDBe:6p8j, PDBj:6p8j
PDBsum6p8j
PubMed31932165
UniProtP0DTF7|CDND_PSEAI Cyclic AMP-AMP-AMP synthase (Gene Name=cdnD)

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