Structure of PDB 6e0l Chain A Binding Site BS01

Receptor Information
>6e0l Chain A (length=292) Species: 762570 (Rhodothermus marinus SG0.5JP17-172) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPESQLERWSHQGATTTAKKTHESIRAALDRYKWPKGKPEVYLQGSYKN
STNIRGDSDVDVVVQLNSVFMNNLTAEQKRRFGFVKSDYTWNDFYSDVER
ALTDYYGASKVRRGRKTLKVETTYLPADVVVCIQYRKYPPNRKSEDDYIE
GMTFYVPSEDRWVVNYPKLHYENGAAKNQQTNEWYKPTIRMFKNARTYLI
EQGAPQDLAPSYFLECLLYNVPDSKFGGTFKDTFCSVINWLKRADLSKFR
CQNGQDDLFGEFPEQWSEEKARRFLRYMDDLWTGWGQGSHHH
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain6e0l Chain A Residue 302 [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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PDB6e0l Bacterial cGAS-like enzymes synthesize diverse nucleotide signals.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q46 G47 S48 D62 S212 Y213 E265
Binding residue
(residue number reindexed from 1)		Q45 G46 S47 D61 S211 Y212 E264
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
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:6e0l, PDBe:6e0l, PDBj:6e0l
PDBsum6e0l
PubMed30787435
UniProtG2SLH8|CDNE_RHOMG Cyclic UMP-AMP synthase (Gene Name=cdnE)

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