Structure of PDB 1zgj Chain A Binding Site BS01

Receptor Information
>1zgj Chain A (length=354) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELYHAQIHLYKHVYNFVSSMALKSAMELGIADAIHNHGKPMTLSELASS
LKLHPSKVNILHRFLRLLTHNGFFAKTIVKGKEGDEEEEIAYSLTPPSKL
LISGKPTCLSSIVKGALHPSSLDMWSSSKKWFNEDKEQTLFECATGESFW
DFLNKDSESSTLSMFQDAMASDSRMFKLVLQENKRVFEGLESLVDVGGGT
GGVTKLIHEIFPHLKCTVFDQPQVVGNLTGNENLNFVGGDMFKSIPSADA
VLLKWVLHDWNDEQSLKILKNSKEAISHKGKDGKVIIIDISIDETSDDRG
LTELQLDYDLVMLTMFLGKERTKQEWEKLIYDAGFSSYKITPISGFKSLI
EVYP
Ligand information
Ligand IDP1S
InChIInChI=1S/C17H14O6/c18-6-9-1-2-10-12(3-9)20-7-17(19)11-4-14-15(22-8-21-14)5-13(11)23-16(10)17/h1-5,16,18-19H,6-8H2/t16-,17+/m1/s1
InChIKeyJIYYREVJSFXTSG-SJORKVTESA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)COc2c1
ACDLabs 10.04O3c2cc1OCOc1cc2C4(O)C3c5ccc(cc5OC4)CO
OpenEye OEToolkits 1.5.0c1cc2c(cc1CO)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OCO5)O
OpenEye OEToolkits 1.5.0c1cc2c(cc1CO)OCC3(C2Oc4c3cc5c(c4)OCO5)O
CACTVS 3.341OCc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1
FormulaC17 H14 O6
Name(6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMEN-6A(12AH)-OL;
PISATIN
ChEMBL
DrugBank
ZINCZINC000016051733
PDB chain1zgj Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1zgj Structural basis for dual functionality of isoflavonoid O-methyltransferases in the evolution of plant defense responses.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G125 A126 S131 F159 M174 F175 M179 Y318 M322
Binding residue
(residue number reindexed from 1)		G115 A116 S121 F149 M164 F165 M169 Y308 M312
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H268 D269 D299 E330
Catalytic site (residue number reindexed from 1) H258 D259 D289 E320
Enzyme Commision number 2.1.1.212: 2,7,4'-trihydroxyisoflavanone 4'-O-methyltransferase.
2.1.1.46: isoflavone 4'-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030746 isoflavone 4'-O-methyltransferase activity
GO:0046983 protein dimerization activity
GO:0102670 2,7,4'-trihydroxyisoflavanone-4'-O-methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1zgj, PDBe:1zgj, PDBj:1zgj
PDBsum1zgj
PubMed17172354
UniProtQ29U70|I4OMT_MEDTR Isoflavone 4'-O-methyltransferase (Gene Name=HI4'OMT)

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