Structure of PDB 2efj Chain A Binding Site BS01

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 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 chain2efj Chain A Residue 501 [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)		L7 M9 Y18 G60 A62 N66 D100 L101 S139 F140 Y141 C156 Y157 C158
Binding residue
(residue number reindexed from 1)		L5 M7 Y12 G54 A56 N60 D84 L85 S123 F124 Y125 C140 Y141 C142
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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