Structure of PDB 2efj Chain A Binding Site BS02

Receptor Information
>2efj Chain A (length=348) Species: 49390 (Coffea canephora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQEVLHMNGTSYAKNSSYNLFLIRVKPVLEQCIQELLRANLPNINKCFKV
GDLGCASGPNTFSTVRDIVQSIDKVPTIQIFLNDLFQNDFNSVFKLLPSF
YRNLEKENGRKIGSCLIGAMPGSFYSRLFPEESMHFLHSCYCLHWLSQVP
SGISVNKGCIYSSKASRPPIQKAYLDQFTKDFTTFLRIHSEELISRGRML
LTFICKEDEFDHPNSMDLLEMSINDLVIEGHLEEEKLDSFNVPIYAPSTE
EVKRIVEEEGSFEILYLETFNAPYDAGFSISPVSCDEHARAAHVASVVRS
IYEPILASHFGEAILPDLSHRIAKNAAKVLRSGKGFYDSVIISLAKKP
Ligand information
Ligand ID37T
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)NC(=O)N2C
CACTVS 3.341Cn1cnc2N(C)C(=O)NC(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2)C)C
FormulaC7 H8 N4 O2
NameTHEOBROMINE;
3,7-DIMETHYLXANTHINE;
3,7-DIMETHYLPURINE-2,6-DIONE
ChEMBLCHEMBL1114
DrugBankDB01412
ZINCZINC000000002151
PDB chain2efj Chain A Residue 502 [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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PDB2efj The structure of two N-methyltransferases from the caffeine biosynthetic pathway
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F27 Y157 H160 I226 S237 I332 Y368
Binding residue
(residue number reindexed from 1)		F21 Y141 H144 I204 S215 I301 Y337
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.160: caffeine synthase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046872 metal ion binding
GO:0102741 caffeine synthase activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2efj, PDBe:2efj, PDBj:2efj
PDBsum2efj
PubMed17434991
UniProtA4GE70|DXMT1_COFCA 3,7-dimethylxanthine N-methyltransferase (Gene Name=DXMT)

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