Structure of PDB 1zg3 Chain A Binding Site BS01

Receptor Information
>1zg3 Chain A (length=358) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSEESELYHAQIHLYKHVYNFVSSMALKSAMELGIADAIHNHGKPMTLSE
LASSLKLHPSKVNILHRFLRLLTHNGFFAKTIVKGKEGDEEEEIAYSLTP
PSKLLISGKPTCLSSIVKGALHPSSLDMWSSSKKWFNEDKEQTLFECATG
ESFWDFLNKDSESSTLSMFQDAMASDSRMFKLVLQENKRVFEGLESLVDV
GGGTGGVTKLIHEIFPHLKCTVFDQPQVVGNLTGNENLNFVGGDMFKSIP
SADAVLLKWVLHDWNDEQSLKILKNSKEAISHKGKDGKVIIIDISIDETS
DDRGLTELQLDYDLVMLTMFLGKERTKQEWEKLIYDAGFSSYKITPISGF
KSLIEVYP
Ligand information
Ligand ID2HI
InChIInChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m0/s1
InChIKeyYACUBWOKTPOMNW-ZFWWWQNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1c3ccc(O)cc3
CACTVS 3.341O[CH]1Oc2cc(O)ccc2C(=O)[CH]1c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C(Oc3cc(ccc3C2=O)O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2[C@H](Oc3cc(ccc3C2=O)O)O)O
ACDLabs 10.04O=C1c3c(OC(O)C1c2ccc(O)cc2)cc(O)cc3
FormulaC15 H12 O5
Name(2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE;
2,7,4'-TRIHYDROXYISOFLAVANONE
ChEMBL
DrugBank
ZINCZINC000013509958
PDB chain1zg3 Chain A Residue 365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zg3 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 A126 A178 M179 Y318 M325 F326
Binding residue
(residue number reindexed from 1)		G119 A120 A172 M173 Y312 M319 F320
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H268 D269 D299 E330
Catalytic site (residue number reindexed from 1) H262 D263 D293 E324
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:1zg3, PDBe:1zg3, PDBj:1zg3
PDBsum1zg3
PubMed17172354
UniProtQ29U70|I4OMT_MEDTR Isoflavone 4'-O-methyltransferase (Gene Name=HI4'OMT)

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