Structure of PDB 7w2d Chain F Binding Site BS01

Receptor Information
>7w2d Chain F (length=215) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAKEHSGLDYE
VAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLHASLTEYVL
LFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFYPGDTIVHE
VGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFLTLFYTVKV
YSKALLLEASTHLSQ
Ligand information
Ligand ID88E
InChIInChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
InChIKeyDGPGXHRHNRYVDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nn1c2ccc3ccccc3c2)OCCN4CCOCC4
CACTVS 3.385Cc1cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3
FormulaC20 H23 N3 O2
Name4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine;
S1RA
ChEMBLCHEMBL2170062
DrugBankDB16881
ZINCZINC000095000617
PDB chain7w2d Chain F Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7w2d An open-like conformation of the sigma-1 receptor reveals its ligand entry pathway.
Resolution3.471 Å
Binding residue
(original residue number in PDB)		W86 M90 L92 Y100 F104 E169 T178 L179 A182 Y203
Binding residue
(residue number reindexed from 1)		W84 M88 L90 Y98 F102 E167 T176 L177 A180 Y201
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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
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Cellular Component
External links
PDB RCSB:7w2d, PDBe:7w2d, PDBj:7w2d
PDBsum7w2d
PubMed35273182
UniProtQ6DCU6|SGMR1_XENLA Sigma non-opioid intracellular receptor 1 (Gene Name=sigmar1)

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