Structure of PDB 7db3 Chain B Binding Site BS01

Receptor Information
>7db3 Chain B (length=218) 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
GLEKLRQTMESVGSFQFP
Ligand information
Ligand IDH2X
InChIInChI=1S/C19H23BrN2O2/c1-13(14-6-5-7-17(11-14)24-4)22-19(2,3)21-12-15-10-16(20)8-9-18(15)23/h5-11,21,23H,12H2,1-4H3/b22-13+
InChIKeyKYCOBMQFSPNZHT-LPYMAVHISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C/C(=N\C(C)(C)NCc1cc(ccc1O)Br)/c2cccc(c2)OC
OpenEye OEToolkits 2.0.7CC(=NC(C)(C)NCc1cc(ccc1O)Br)c2cccc(c2)OC
CACTVS 3.385COc1cccc(c1)C(C)=NC(C)(C)NCc2cc(Br)ccc2O
FormulaC19 H23 Br N2 O2
Name4-bromanyl-2-[[2-[(E)-1-(3-methoxyphenyl)ethylideneamino]propan-2-ylamino]methyl]phenol
ChEMBL
DrugBank
ZINC
PDB chain7db3 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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PDB7db3 Non-steroidal inhibitors of Drosophila melanogaster steroidogenic glutathione S -transferase Noppera-bo
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R13 L38 S114 M117 S118 V121 M212
Binding residue
(residue number reindexed from 1)		R10 L35 S111 M114 S115 V118 M209
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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Cellular Component
External links
PDB RCSB:7db3, PDBe:7db3, PDBj:7db3
PDBsum7db3
PubMed
UniProtQ7JYX0|GSTEE_DROME Glutathione S-transferase E14 (Gene Name=GstE14)

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