Structure of PDB 7x4t Chain B Binding Site BS01

Receptor Information
>7x4t Chain B (length=292) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEQTFRKWSKPSSETESTKAENAERMIKAAINSSQILSTKDISVFPQGS
YRNNTNVREDSDVDICVCLNTLVLSDYSLVPGMNDKLAELRTASYTYKQF
KSDLETALKNKFGTLGVSRGDKAFDVHANSYRVDADVVPAIQGRLYYDKN
HNAFIRGTCIKPDSGGTIYNWPEQNYSNGVNKNKSTGNRFKLIVRAIKRL
RNHLAEKGYNTAKPIPSYLMECLVYIVPDQYFTGDSYKTNVENCINYLYN
QIDSSDWTEINEIKYLFGSHQMWNKTQVKEFLLTAWSYIQKN
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 chain7x4t Chain B Residue 401 [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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PDB7x4t Crystal structure and functional implications of cyclic di-pyrimidine-synthesizing cGAS/DncV-like nucleotidyltransferases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G52 S53 D67 S220 Y221 W276
Binding residue
(residue number reindexed from 1)		G49 S50 D64 S217 Y218 W273
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.7.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide 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:7x4t, PDBe:7x4t, PDBj:7x4t
PDBsum7x4t
PubMed37604815
UniProtP0DSP3|CDNE2_LEGPN Cyclic dipyrimidine nucleotide synthase CdnE (Gene Name=cdnE02)

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