Structure of PDB 7db0 Chain B Binding Site BS01

Receptor Information
>7db0 Chain B (length=219) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNP
QHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLL
FECSFLFRRDSDFMSAIVRQGFANVDVAHHERKLTEAYIIMERYLENSDF
MAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCS
GLEKLRQTMESVGSFQFPS
Ligand information
Ligand IDDC1
InChIInChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
InChIKeyBADXJIPKFRBFOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CC(=O)CC(=O)C1)C
ACDLabs 10.04O=C1CC(=O)CC(C)(C)C1
CACTVS 3.341CC1(C)CC(=O)CC(=O)C1
FormulaC8 H12 O2
Name5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE;
2,2 DIMETHYL,1,6 CYCLOHEXA DIONE;
DIMEDONE
ChEMBL
DrugBank
ZINCZINC000100008249
PDB chain7db0 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7db0 Non-steroidal inhibitors of Drosophila melanogaster steroidogenic glutathione S -transferase Noppera-bo
Resolution1.66 Å
Binding residue
(original residue number in PDB)		P15 F110 D113 S114 L208
Binding residue
(residue number reindexed from 1)		P12 F107 D110 S111 L205
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0004769 steroid delta-isomerase activity
GO:0016740 transferase activity
Biological Process
GO:0006694 steroid biosynthetic process
GO:0006749 glutathione metabolic process
GO:0009636 response to toxic substance
GO:0042632 cholesterol homeostasis
GO:0045456 ecdysteroid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7db0, PDBe:7db0, PDBj:7db0
PDBsum7db0
PubMed
UniProtQ7JYX0|GSTEE_DROME Glutathione S-transferase E14 (Gene Name=GstE14)

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