Structure of PDB 2eg5 Chain G Binding Site BS02

Receptor Information
>2eg5 Chain G (length=343) Species: 49390 (Coffea canephora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTSYAKNSAYNQLVLAKVKPVLEQCVRELLRANLPNINKCIKVADLGCA
SGPNTLLTVRDIVQSIDKVGQLERPTIQIFLNDLFPNDFNSVFKLLPSFY
RKLEKENGRKIGSCLIGAMPGSFYSRLFPEESMHFLHSCYCLQWLSQVPS
GLVTEIGTNKGSIYSSKASRLPVQKAYLDQFTKDFTTFLRIHSEELFSHG
RMLLTCICKGVELDARNAIDLLEMAINDLVVEGHLEEEKLDSFNLPVYIP
SAEEVKCIVEEEGSFEILYLETFKVLYDAGFSHIKAEYVASSVRAVYEPI
LASHFGEAIIPDIFHRFAKHAAKVLPLGKGFYNNLIISLAKKP
Ligand information
Ligand IDXTS
InChIInChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9+/m1/s1
InChIKeyUBORTCNDUKBEOP-BDXYJKHTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
CACTVS 3.341OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23
FormulaC10 H12 N4 O6
Name9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PURINE-2,6-DIONE;
XANTHOSINE;
9-BETA-D-RIBOFURANOSYLXANTHINE
ChEMBL
DrugBank
ZINCZINC000016051973
PDB chain2eg5 Chain G Residue 3502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2eg5 The structure of two N-methyltransferases from the caffeine biosynthetic pathway
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N21 Y24 N25 Q161 S316 V320 Y321 Y356
Binding residue
(residue number reindexed from 1)		N8 Y11 N12 Q143 S292 V296 Y297 Y332
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.158: 7-methylxanthosine synthase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009820 alkaloid metabolic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2eg5, PDBe:2eg5, PDBj:2eg5
PDBsum2eg5
PubMed17434991
UniProtA4GE69|XMT1_COFCA 7-methylxanthosine synthase 1 (Gene Name=XMT1)

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