Structure of PDB 1zga Chain A Binding Site BS01

Receptor Information
>1zga Chain A (length=357) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESELYHAQIHLYKHVYNFVSSMALKSAMELGIADAIHNHGKPMTLSEL
ASSLKLHPSKVNILHRFLRLLTHNGFFAKTIVKGKEGDEEEEIAYSLTPP
SKLLISGKPTCLSSIVKGALHPSSLDMWSSSKKWFNEDKEQTLFECATGE
SFWDFLNKDSESSTLSMFQDAMASDSRMFKLVLQENKRVFEGLESLVDVG
GGTGGVTKLIHEIFPHLKCTVFDQPQVVGNLTGNENLNFVGGDMFKSIPS
ADAVLLKWVLHDWNDEQSLKILKNSKEAISHKGKDGKVIIIDISIDETSD
DRGLTELQLDYDLVMLTMFLGKERTKQEWEKLIYDAGFSSYKITPISGFK
SLIEVYP
Ligand information
Ligand IDHMK
InChIInChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1
InChIKeyGLMPLZUBQDAZEN-CVEARBPZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O3c2cc1OCOc1cc2C4(O)C3c5ccc(O)cc5OC4
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)OCC3(C2Oc4c3cc5c(c4)OCO5)O
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OCO5)O
CACTVS 3.341Oc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)COc2c1
CACTVS 3.341Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1
FormulaC16 H12 O6
Name(6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMENE-3,6A(12AH)-DIOL
ChEMBL
DrugBank
ZINCZINC000013509134
PDB chain1zga Chain A Residue 365 [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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PDB1zga Structural basis for dual functionality of isoflavonoid O-methyltransferases in the evolution of plant defense responses.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		G125 S131 F159 M174 F175 D182 M322
Binding residue
(residue number reindexed from 1)		G118 S124 F152 M167 F168 D175 M315
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H268 D269 D299 E330
Catalytic site (residue number reindexed from 1) H261 D262 D292 E323
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:1zga, PDBe:1zga, PDBj:1zga
PDBsum1zga
PubMed17172354
UniProtQ29U70|I4OMT_MEDTR Isoflavone 4'-O-methyltransferase (Gene Name=HI4'OMT)

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