Structure of PDB 7ebw Chain D Binding Site BS02

Receptor Information
>7ebw Chain D (length=219) Species: 7159 (Aedes aegypti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMSKPVLYYDDISPPVRGVLLTVAALGIKDQVELKLVRLFEREHLLEDF
VKLNPLHAVPVLKHDDLVLTDSHAIIMYLCDIFGQDGDFSLKDPKQRARV
HNRLCFNNAVLFQRESIVMRGLINRSIVTLEDHHLKPVQEAYDCLEVYLT
NSKFVACDQLTVADFPIVACMSTVGMVCPLSTSRWPKTAAWFETMKQLPY
YQQANQVGVDKLKERLHAV
Ligand information
Ligand ID674
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
InChIKeyGYLUFQJZYAJQDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)c(O)c3
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=COc3cc(c(cc3C2=O)O)O)O
CACTVS 3.341Oc1ccc(cc1)C2=COc3cc(O)c(O)cc3C2=O
FormulaC15 H10 O5
Name6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
ChEMBLCHEMBL239156
DrugBank
ZINCZINC000000391977
PDB chain7ebw Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ebw Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		I11 P13 L38 R41 H43 E113 S114 M117 I121
Binding residue
(residue number reindexed from 1)		I13 P15 L40 R43 H45 E115 S116 M119 I123
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
External links