Structure of PDB 3tky Chain A Binding Site BS01

Receptor Information
>3tky Chain A (length=352) Species: 36903 (Clarkia breweri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSDEEANLFAMQLASAAVLPMALKAAIELDVLEIMAKSVPPSGYISPAEI
AAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRELPSGKVERLYGLAPVC
KFLTKNEDGVSLAPFLLLATDKVLLEPWFYLKDAILEGGIPFNKAYGMNI
FDYHGTDHRINKVFNKGMSSNSTITMKKILEMYNGFEGLTTIVDVGGGTG
AVASMIVAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDGVPKGDAI
FIKWICHDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPDPSIATKV
VIHTDALMLAYNPGGKERTEKEFQALAMASGFRGFKVASCAFNTYVMEFL
KT
Ligand information
Ligand IDN7I
InChIInChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
InChIKeyJMFRWRFFLBVWSI-NSCUHMNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(C=CCO)ccc1O
CACTVS 3.370COc1cc(\C=C\CO)ccc1O
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)C=CCO
ACDLabs 12.01Oc1ccc(cc1OC)/C=C/CO
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)/C=C/CO
FormulaC10 H12 O3
Name4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol;
Coniferyl alcohol
ChEMBLCHEMBL501870
DrugBank
ZINCZINC000012359045
PDB chain3tky Chain A Residue 369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tky An engineered monolignol 4-o-methyltransferase depresses lignin biosynthesis and confers novel metabolic capability in Arabidopsis.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		I165 F166 F179 D273 M323 Y326 N327
Binding residue
(residue number reindexed from 1)		I150 F151 F164 D258 M308 Y311 N312
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H272 D273 E300 E332
Catalytic site (residue number reindexed from 1) H257 D258 E285 E317
Enzyme Commision number 2.1.1.146: (iso)eugenol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046983 protein dimerization activity
GO:0050630 (iso)eugenol O-methyltransferase activity
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3tky, PDBe:3tky, PDBj:3tky
PDBsum3tky
PubMed22851762
UniProtO04385|IEMT_CLABR (Iso)eugenol O-methyltransferase (Gene Name=IEMT1)

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