Structure of PDB 3c3y Chain A Binding Site BS01

Receptor Information
>3c3y Chain A (length=225) Species: 3544 (Mesembryanthemum crystallinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLQSEELCQYILRTSVYPREAGFLKELREANESHPDSYMSTSPLAGQLM
SFVLKLVNAKKTIEVGVFTGYSLLLTALSIPDDGKITAIDFDREAYEIGL
PFIRKAGVEHKINFIESDAMLALDNLLQGQESEGSYDFGFVDADKPNYIK
YHERLMKLVKVGGIVAYDNTLWGGTVAQPESEVPDFMKENREAVIELNKL
LAADPRIEIVHLPLGDGITFCRRLY
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3c3y Chain A Residue 238 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c3y Biochemical and Structural Analysis of Substrate Promiscuity in Plant Mg(2+)-Dependent O-Methyltransferases
Resolution1.371 Å
Binding residue
(original residue number in PDB)		D154 D180 N181
Binding residue
(residue number reindexed from 1)		D142 D168 N169
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.104: caffeoyl-CoA O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0042409 caffeoyl-CoA O-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3c3y, PDBe:3c3y, PDBj:3c3y
PDBsum3c3y
PubMed18342334
UniProtQ6YI95

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