Structure of PDB 1zg3 Chain A Binding Site BS02

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 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 chain1zg3 Chain A Residue 3994 [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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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)		G207 V213 D230 Q231 D250 M251 K264
Binding residue
(residue number reindexed from 1)		G201 V207 D224 Q225 D244 M245 K258
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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