Structure of PDB 7day Chain B Binding Site BS03

Receptor Information
>7day Chain B (length=220) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALN
PQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLL
LFECSFLFRRDSDFMSAIVRQGFANVDVAHHERKLTEAYIIMERYLENSD
FMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANC
SGLEKLRQTMESVGSFQFPS
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain7day Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7day Non-steroidal inhibitors of Drosophila melanogaster steroidogenic glutathione S -transferase Noppera-bo
Resolution1.48 Å
Binding residue
(original residue number in PDB)		S14 P16 L38 Q43 H55 S56 V57 D69 S70 H71 F110
Binding residue
(residue number reindexed from 1)		S12 P14 L36 Q41 H53 S54 V55 D67 S68 H69 F108
Annotation score4
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:7day, PDBe:7day, PDBj:7day
PDBsum7day
PubMed
UniProtQ7JYX0|GSTEE_DROME Glutathione S-transferase E14 (Gene Name=GstE14)

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