Structure of PDB 3reo Chain C Binding Site BS01

Receptor Information
>3reo Chain C (length=358) Species: 36903 (Clarkia breweri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIQIIPTHSSDEEANLFAMQLASAAVLPMALKAAIELDVLEIMAKSVPGY
ISPAEIAAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRELPSGKVERLY
GLAPVCKFLTKNEDGVSLAPFLLLATDKVLLEPWFYLKDAILEGGIPFNK
AYGMNIFDYHGTDHRINKVFNKGMSSNSTITMKKILEMYNGFEGLTTIVD
VGGGTGAVASMIVAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDGV
PKGDAIFIKWICHDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPDP
SIATKVVIHTDALMLAYNPGGKERTEKEFQALAMASGFRGFKVASCAFNT
YVMEFLKT
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 C Residue 369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3reo Monolignol O-methyltransferase (MOMT)
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A134 H272 D273 Y326 N327
Binding residue
(residue number reindexed from 1)		A125 H263 D264 Y317 N318
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H272 D273 E300 E332
Catalytic site (residue number reindexed from 1) H263 D264 E291 E323
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3reo, PDBe:3reo, PDBj:3reo
PDBsum3reo
PubMed
UniProtO04385|IEMT_CLABR (Iso)eugenol O-methyltransferase (Gene Name=IEMT1)

[Back to BioLiP]