Structure of PDB 3reo Chain B Binding Site BS01

Receptor Information
>3reo Chain B (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 IDEUG
InChIInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKeyBJIOGJUNALELMI-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C/C=C/c1ccc(c(c1)OC)O
CACTVS 3.370COc1cc(C=CC)ccc1O
ACDLabs 12.01Oc1ccc(cc1OC)/C=C/C
OpenEye OEToolkits 1.7.2CC=Cc1ccc(c(c1)OC)O
CACTVS 3.370COc1cc(\C=C\C)ccc1O
FormulaC10 H12 O2
Name2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol;
Isoeugenol
ChEMBLCHEMBL193598
DrugBank
ZINCZINC000000391122
PDB chain3reo Chain B Residue 369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3reo Monolignol O-methyltransferase (MOMT)
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L133 A134 L139 I165 F166 F179 M183 D273 L322 Y326 N327
Binding residue
(residue number reindexed from 1)		L118 A119 L124 I150 F151 F164 M168 D258 L307 Y311 N312
Annotation score5
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:3reo, PDBe:3reo, PDBj:3reo
PDBsum3reo
PubMed
UniProtO04385|IEMT_CLABR (Iso)eugenol O-methyltransferase (Gene Name=IEMT1)

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