Structure of PDB 6kep Chain AA Binding Site BS02

Receptor Information
>6kep Chain AA (length=225) 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
GLEKLRQTMESVGSFQFPSSSAVVT
Ligand information
Ligand IDEST
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain6kep Chain AA Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kep An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P15 L38 F39 D113 S114 M117 V121 R122 L208
Binding residue
(residue number reindexed from 1)		P12 L35 F36 D110 S111 M114 V118 R119 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:6kep, PDBe:6kep, PDBj:6kep
PDBsum6kep
PubMed32241910
UniProtQ7JYX0|GSTEE_DROME Glutathione S-transferase E14 (Gene Name=GstE14)

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