Structure of PDB 3p9i Chain B Binding Site BS02

Receptor Information
>3p9i Chain B (length=356) Species: 4522 (Lolium perenne) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADMAASADEDACMFALQLASSSVLPMTLKNAIELGLLEILVAAGGKSLT
PTEVAAKLPSAANPEAPDMVDRILRLLASYNVVTCLVEEGKDGRLSRSYG
AAPVCKFLTPNEDGVSMAALALMNQDKVLMESWYYLKDAVLDGGIPFNKA
YGMSAFEYHGTDPRFNRVFNEGMKNHSIIITKKLLELYHGFEGLGTLVDV
GGGVGATVAAIAAHYPTIKGVNFDLPHVISEAPQFPGVTHVGGDMFKEVP
SGDTILMKWILHDWSDQHCATLLKNCYDALPAHGKVVLVQCILPVNPEAN
PSSQGVFHVDMIMLAHNPGGRERYEREFQALARGAGFTGVKSTYIYANAW
AIEFTK
Ligand information
Ligand IDSNY
InChIInChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
InChIKeyCDICDSOGTRCHMG-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc(cc(c1O)OC)C=CC=O
OpenEye OEToolkits 1.7.0COc1cc(cc(c1O)OC)/C=C/C=O
ACDLabs 12.01O=C\C=C\c1cc(OC)c(O)c(OC)c1
CACTVS 3.370COc1cc(\C=C\C=O)cc(OC)c1O
CACTVS 3.370COc1cc(C=CC=O)cc(OC)c1O
FormulaC11 H12 O4
Name(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal;
Sinapaldehyde
ChEMBLCHEMBL225067
DrugBank
ZINCZINC000001530242
PDB chain3p9i Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p9i Structure-Function Analyses of a Caffeic Acid O-Methyltransferase from Perennial Ryegrass Reveal the Molecular Basis for Substrate Preference.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M127 N128 M177 W263 H266 D267 M317
Binding residue
(residue number reindexed from 1)		M123 N124 M173 W259 H262 D263 M313
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H266 D267 Q294 E326
Catalytic site (residue number reindexed from 1) H262 D263 Q290 E322
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0032259 methylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3p9i, PDBe:3p9i, PDBj:3p9i
PDBsum3p9i
PubMed21177481
UniProtQ9ZTU2

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