Structure of PDB 6e0l Chain A Binding Site BS02

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 ID2KH
InChIInChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-27(17,18)11-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H,10,13,16)(H2,21,22,23)(H3,11,17,18,19,20)/t4-,6-,7-,8-/m1/s1
InChIKeyOZIBFYOFLVBDIY-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
FormulaC9 H16 N3 O14 P3
Name5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
ChEMBL
DrugBank
ZINCZINC000098208190
PDB chain6e0l Chain A Residue 303 [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)		R116 K117 T118 K120 V131 N166
Binding residue
(residue number reindexed from 1)		R115 K116 T117 K119 V130 N165
Annotation score2
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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