Structure of PDB 5cvj Chain B Binding Site BS02

Receptor Information
>5cvj Chain B (length=354) Species: 36903 (Clarkia breweri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSSDEEANLFAMQLASAAVLPMALKAAIELDVLEIMAKSVPPSGYISPAE
IAAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRELPSGKVERLYGLAPV
CKFLTKNEDGVSLAPFLLLATDKVLLEPWFYLKDAILEGGIPFNKAYGMN
IWDYFGTDHRINKVFNKGMSSNSTITMKKILEMYNGFEGLTTIVDVGGGT
GAVASMIVAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDGVPKGDA
IFIKWICHDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPDPSIATK
VVIHTDALMLAYNPGGKERTEKEFQALAMASGFRGFKVASCAFNTYVMEF
LKTA
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 chain5cvj Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cvj Structure of coniferyl alcohol bound monolignol 4-O-methyltransferase at 1.68 Angstroms resolution
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A134 W166 M183 W269 H272 D273 L322 M323 Y326 N327
Binding residue
(residue number reindexed from 1)		A120 W152 M169 W255 H258 D259 L308 M309 Y312 N313
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H272 D273 E300 E332
Catalytic site (residue number reindexed from 1) H258 D259 E286 E318
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:5cvj, PDBe:5cvj, PDBj:5cvj
PDBsum5cvj
PubMed
UniProtO04385|IEMT_CLABR (Iso)eugenol O-methyltransferase (Gene Name=IEMT1)

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