Structure of PDB 5cvv Chain B Binding Site BS01

Receptor Information
>5cvv Chain B (length=347) Species: 36903 (Clarkia breweri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSDEEANLFAHQLARAASLPMALKAAIELDVLEIMAKSVPPSGYISPAEI
AAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRVERLYGLAPVCKFLTKN
EDGVSLAPFLLLATDKVLLEPWFYLKDAILEGGIPFNKAYGMNIWDYFGT
DHRINKVFNKGMSSNSTITMKKILEMYNGFEGLTTIVDVGGGTGAVASMI
VAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDGVPKGDAIFIKWIC
HDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPDPSIATKVVIHMDA
LMLAYNPGGKERTEKEFQALAMASGFRGFKVASCAFNTYVMEFLKTA
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5cvv 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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PDB5cvv Structure of coniferyl alcohol bound monolignol 4-O-methyltransferase 9 at 1.73 Angstroms resolution
Resolution1.73 Å
Binding residue
(original residue number in PDB)		W166 F179 M183 S187 G211 D234 L235 D254 M255 K268 I270
Binding residue
(residue number reindexed from 1)		W145 F158 M162 S166 G190 D213 L214 D233 M234 K247 I249
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H272 D273 E300 E332
Catalytic site (residue number reindexed from 1) H251 D252 E279 E311
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
View graph for
Biological Process
External links
PDB RCSB:5cvv, PDBe:5cvv, PDBj:5cvv
PDBsum5cvv
PubMed
UniProtO04385|IEMT_CLABR (Iso)eugenol O-methyltransferase (Gene Name=IEMT1)

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