Structure of PDB 2eg5 Chain E Binding Site BS01

Receptor Information
>2eg5 Chain E (length=346) Species: 49390 (Coffea canephora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTSYAKNSAYNQLVLAKVKPVLEQCVRELLRANLPNINKCIKVADLGCA
SGPNTLLTVRDIVQSIDKVGQLERPTIQIFLNDLFPNDFNSVFKLLPSFY
RKLEKENGRKIGSCLIGAMPGSFYSRLFPEESMHFLHSCYCLQWLSQVPS
GLVTELIGTNKGSIYSSKASRLPVQKAYLDQFTKDFTTFLRIHSEELFSH
GRMLLTCICKGVELDARNAIDLLEMAINDLVVEGHLEEEKLDSFNLPVYI
PSAEEVKCIVEEEGSFEILYLETFKVLYDAGFSIDHIKAEYVASSVRAVY
EPILASHFGEAIIPDIFHRFAKHAAKVLPLGKGFYNNLIISLAKKP
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain2eg5 Chain E Residue 2501 [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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PDB2eg5 The structure of two N-methyltransferases from the caffeine biosynthetic pathway
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y18 G61 A63 D101 S140 F141 Y142 C157 Y158 C159 W162
Binding residue
(residue number reindexed from 1)		Y5 G48 A50 D83 S122 F123 Y124 C139 Y140 C141 W144
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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