Structure of PDB 3c3y Chain A Binding Site BS03

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 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 chain3c3y Chain A Residue 464 [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)		M52 T54 G78 V79 F80 S84 D102 F103 D130 A131 D154 D156
Binding residue
(residue number reindexed from 1)		M40 T42 G66 V67 F68 S72 D90 F91 D118 A119 D142 D144
Annotation score5
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

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

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