Structure of PDB 1eyq Chain A Binding Site BS01

Receptor Information
>1eyq Chain A (length=212) Species: 3879 (Medicago sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVY
LEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSG
PEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYR
QSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKR
CLAARLPALLNE
Ligand information
Ligand IDNAR
InChIInChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
InChIKeyFTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.341Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 10.04O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
FormulaC15 H12 O5
NameNARINGENIN
ChEMBLCHEMBL9352
DrugBankDB03467
ZINCZINC000000156701
PDB chain1eyq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eyq Structure and mechanism of the evolutionarily unique plant enzyme chalcone isomerase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R36 L38 T48 I50 Y106 K109 V110 N113 T190 M191
Binding residue
(residue number reindexed from 1)		R33 L35 T45 I47 Y103 K106 V107 N110 T187 M188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R36 T48 K97 Y106
Catalytic site (residue number reindexed from 1) R33 T45 K94 Y103
Enzyme Commision number 5.5.1.6: chalcone isomerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016872 intramolecular lyase activity
GO:0045430 chalcone isomerase activity
Biological Process
GO:0009813 flavonoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1eyq, PDBe:1eyq, PDBj:1eyq
PDBsum1eyq
PubMed10966651
UniProtP28012|CFI1_MEDSA Chalcone--flavanone isomerase 1 (Gene Name=CHI1)

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