Structure of PDB 2qyo Chain A Binding Site BS02

Receptor Information
>2qyo Chain A (length=353) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INNRKPSEIFKAQALLYKNMYAFVDSMSLKWSIEMNIPNIIHNHGKPITL
SNLVSILQIPSTKVDNVQRLMRYLAHNGFFEIITNQELENEEEAYALTVA
SELLVKGTELCLAPMVECVLDPTLSTSFHNLKKWVYEEDLTLFAVNLGCD
LWEFLNKNPEYNTLYNDALASDSKMINLAMKDCNLVFEGLESIVDVGGGN
GTTGKIICETFPKLTCVVFDRPKVVENLCGSNNLTYVGGDMFISVPKADA
VLLKAVLHDWTDKDCIKILKKCKEAVTSDGKRGKVIVIDMVINEKKDENQ
LTQIKLLMNVTISCVNGKERNEEEWKKLFIEAGFQDYKISPFTGLMSLIE
IYP
Ligand information
Ligand IDQSO
InChIInChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
InChIKeyWUADCCWRTIWANL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O
CACTVS 3.341COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(OC)cc2)cc(O)cc3O
FormulaC16 H12 O5
Name5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one;
Biochanin A
ChEMBLCHEMBL131921
DrugBankDB15334
ZINCZINC000018847037
PDB chain2qyo Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qyo Crystal structures of Medicago truncatula isoflavone O-methyltransferase reveal conserved surface binding motifs critical for enzymatic activity
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V123 L128 S129 F147 H262 I316 V319
Binding residue
(residue number reindexed from 1)		V119 L124 S125 F143 H258 I312 V315
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H262 D263 D293 E323
Catalytic site (residue number reindexed from 1) H258 D259 D289 E319
Enzyme Commision number 2.1.1.150: isoflavone 7-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0033800 isoflavone 7-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0009058 biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qyo, PDBe:2qyo, PDBj:2qyo
PDBsum2qyo
PubMed
UniProtQ06YR3

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