Structure of PDB 3p9k Chain C Binding Site BS02

Receptor Information
>3p9k Chain C (length=357) Species: 4522 (Lolium perenne) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAADMAASADEDACMFALQLASSSVLPMTLKNAIELGLLEILVAAGGKSL
TPTEVAAKLPSAANPEAPDMVDRILRLLASYNVVTCLVEEGKDGRLSRSY
GAAPVCKFLTPNEDGVSMAALALMNQDKVLMESWYYLKDAVLDGGIPFNK
AYGMSAFEYHGTDPRFNRVFNEGMKNHSIIITKKLLELYHGFEGLGTLVD
VGGGVGATVAAIAAHYPTIKGVNFDLPHVISEAPQFPGVTHVGGDMFKEV
PSGDTILMKWILHDWSDQHCATLLKNCYDALPAHGKVVLVQCILPVNPEA
NPSSQGVFHVDMIMLAHNPGGRERYEREFQALARGAGFTGVKSTYIYANA
WAIEFTK
Ligand information
Ligand IDCIY
InChIInChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChIKeyDKZBBWMURDFHNE-NSCUHMNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(\C=C\C=O)ccc1O
ACDLabs 12.01O=C\C=C\c1cc(OC)c(O)cc1
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)/C=C/C=O
CACTVS 3.370COc1cc(C=CC=O)ccc1O
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)C=CC=O
FormulaC10 H10 O3
Name(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;
Coniferaldehyde
ChEMBLCHEMBL242529
DrugBank
ZINCZINC000001529491
PDB chain3p9k Chain C Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p9k Structure-Function Analyses of a Caffeic Acid O-Methyltransferase from Perennial Ryegrass Reveal the Molecular Basis for Substrate Preference.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M127 N128 W263 H266 D267 M317
Binding residue
(residue number reindexed from 1)		M124 N125 W260 H263 D264 M314
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H266 D267 Q294 E326
Catalytic site (residue number reindexed from 1) H263 D264 Q291 E323
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
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Biological Process
External links
PDB RCSB:3p9k, PDBe:3p9k, PDBj:3p9k
PDBsum3p9k
PubMed21177481
UniProtQ9ZTU2

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