Structure of PDB 8cxy Chain A Binding Site BS03

Receptor Information
>8cxy Chain A (length=545) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILY
DLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSL
TNKKDESDIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFL
LEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLR
EYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKN
EDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQE
KCKYSLEDIAISFQGIITGCDKAFILSKDDVKLNLVDDKFLKCWIKSKNI
NKYIVDKSEYRLIYSNDIDNENTNKRILDEIIGLYKTKLENRRECKSGIR
KWYELQWGREKLFFERKKIMYPYKSNENRFAIDYDNNFSSADVYSFFIKE
EYLDKFSYEYLVGILNSSVYDKYFKITAKKMSKNIYDYYPNKVMKIRIFR
DNNYEEIENLSKQIISILLNKSIDKGKVEKLQIKMDNLIMDSLGI
Ligand information
Ligand IDQ8R
InChIInChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyLGZYEDZSPHLISU-SCFUHWHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
ACDLabs 12.01OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCc4ccccc4)ncnc23
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCc4ccccc4)ncnc23
FormulaC18 H21 N5 O4
NameN-(2-phenylethyl)adenosine
ChEMBLCHEMBL1257013
DrugBank
ZINC
PDB chain8cxy Chain A Residue 607 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cxy Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		D114 I115 D149 S150 P167 Y178
Binding residue
(residue number reindexed from 1)		D87 I88 D117 S118 P135 Y146
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.72: site-specific DNA-methyltransferase (adenine-specific).
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0008168 methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity
Biological Process
GO:0006304 DNA modification
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8cxy, PDBe:8cxy, PDBj:8cxy
PDBsum8cxy
PubMed36581322
UniProtQ183J3

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