Structure of PDB 8wue Chain E Binding Site BS01

Receptor Information
>8wue Chain E (length=226) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRSVDTMALWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAK
EHSGLDYEVAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLH
ASLTEYVLLFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFY
PGDTIVHEVGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFL
TLFYTVKVYSKALLLEASTHLSQLGF
Ligand information
Ligand IDZWY
InChIInChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyCZWCKYRVOZZJNM-USOAJAOKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](O)(=O)=O)[C@@H]1CCC2=O
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
CACTVS 3.385C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](O)(=O)=O)[CH]1CCC2=O
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C
ACDLabs 12.01O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1
FormulaC19 H28 O5 S
Name17-oxoandrost-5-en-3beta-yl hydrogen sulfate;
Dehydroepiandrosterone sulfate;
DHEA sulfate;
DHEA-S
ChEMBLCHEMBL259898
DrugBankDB05804
ZINCZINC000004096458
PDB chain8wue Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wue Insight into binding of endogenous neurosteroid ligands to the sigma-1 receptor.
Resolution3.089 Å
Binding residue
(original residue number in PDB)		W86 M90 Y100 Y117 D123 W161 E169 T178 A182
Binding residue
(residue number reindexed from 1)		W92 M96 Y106 Y123 D129 W167 E175 T184 A188
Annotation score1
Gene Ontology
Biological Process
GO:0006869 lipid transport
Cellular Component
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005637 nuclear inner membrane
GO:0005640 nuclear outer membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0031410 cytoplasmic vesicle

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8wue, PDBe:8wue, PDBj:8wue
PDBsum8wue
PubMed38965213
UniProtQ6DCU6|SGMR1_XENLA Sigma non-opioid intracellular receptor 1 (Gene Name=sigmar1)

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