Structure of PDB 5cvu Chain B Binding Site BS01

Receptor Information
>5cvu Chain B (length=360) Species: 36903 (Clarkia breweri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQIIPTHSSDEEANLFAMQLASAAVLPMALKAAIELDVLEIMAKSVPPSG
YISPAEIAAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRELPSGKVERL
YGLAPVCKFLTKNEDGVSLAPFLLLATDKVLLEPWFYLKDAILEGGIPFN
KAYGMNIWDYFGTDHRINKVFNKGMSSNSTITMKKILEMYNGFEGLTTIV
DVGGGTGAVASMIVAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDG
VPKGDAIFIKWICHDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPD
PSIATKVVIHTDALMLAYNPGGKERTEKEFQALAMASGFRGFKVASCAFN
TYVMEFLKTA
Ligand information
Ligand ID55B
InChIInChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
InChIKeyLZFOPEXOUVTGJS-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(cc(c1O)OC)/C=C/CO
CACTVS 3.385COc1cc(\C=C\CO)cc(OC)c1O
ACDLabs 12.01COc1cc(cc(c1O)OC)\C=C\CO
OpenEye OEToolkits 1.9.2COc1cc(cc(c1O)OC)C=CCO
CACTVS 3.385COc1cc(C=CCO)cc(OC)c1O
FormulaC11 H14 O4
Name4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol;
Sinapyl alcohol;
sinapoyl alcohol
ChEMBLCHEMBL1800816
DrugBank
ZINCZINC000012418399
PDB chain5cvu Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cvu Structure of sinapyl alcohol bound monolignol 4-O-methyltransferase at 1.60 Angstroms resolution
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A134 W166 W269 H272 D273 L322 M323 Y326 N327
Binding residue
(residue number reindexed from 1)		A126 W158 W261 H264 D265 L314 M315 Y318 N319
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H272 D273 E300 E332
Catalytic site (residue number reindexed from 1) H264 D265 E292 E324
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:5cvu, PDBe:5cvu, PDBj:5cvu
PDBsum5cvu
PubMed
UniProtO04385|IEMT_CLABR (Iso)eugenol O-methyltransferase (Gene Name=IEMT1)

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