Structure of PDB 1kyz Chain E Binding Site BS02

Receptor Information
>1kyz Chain E (length=361) Species: 3879 (Medicago sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPG
AQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQR
LYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPF
NKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSL
VDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFV
SIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAP
DSSLATKGVVHIDVIMLAHNPGGKERTQKEFEDLAKGAGFQGFKVHCNAF
NTYIMEFLKKV
Ligand information
Ligand IDFER
InChIInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKeyKSEBMYQBYZTDHS-HWKANZROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)\C=C\C(=O)O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C=CC(=O)O
CACTVS 3.341COc1cc(\C=C\C(O)=O)ccc1O
ACDLabs 10.04O=C(O)\C=C\c1cc(OC)c(O)cc1
CACTVS 3.341COc1cc(C=CC(O)=O)ccc1O
FormulaC10 H10 O4
Name3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID;
FERULIC ACID
ChEMBLCHEMBL32749
DrugBankDB07767
ZINCZINC000000058258
PDB chain1kyz Chain E Residue 1698 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kyz Structural basis for the modulation of lignin monomer methylation by caffeic acid/5-hydroxyferulic acid 3/5-O-methyltransferase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M130 A162 D270 M320
Binding residue
(residue number reindexed from 1)		M126 A158 D266 M316
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H269 D270 E297 E329
Catalytic site (residue number reindexed from 1) H265 D266 E293 E325
Enzyme Commision number 2.1.1.68: caffeate 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:0047763 caffeate O-methyltransferase activity
Biological Process
GO:0009699 phenylpropanoid biosynthetic process
GO:0009809 lignin biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kyz, PDBe:1kyz, PDBj:1kyz
PDBsum1kyz
PubMed12084826
UniProtP28002|COMT1_MEDSA Caffeic acid 3-O-methyltransferase

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