Structure of PDB 7db1 Chain A Binding Site BS02

Receptor Information
>7db1 Chain A (length=223) 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
GLEKLRQTMESVGSFQFPSSSAV
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 chain7db1 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7db1 Non-steroidal inhibitors of Drosophila melanogaster steroidogenic glutathione S -transferase Noppera-bo
Resolution1.83 Å
Binding residue
(original residue number in PDB)		S14 L38 Q43 H55 S56 V57 D69 S70 H71 F110
Binding residue
(residue number reindexed from 1)		S11 L35 Q40 H52 S53 V54 D66 S67 H68 F107
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:7db1, PDBe:7db1, PDBj:7db1
PDBsum7db1
PubMed
UniProtQ7JYX0|GSTEE_DROME Glutathione S-transferase E14 (Gene Name=GstE14)

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