Structure of PDB 8w4c Chain A Binding Site BS01

Receptor Information
>8w4c Chain A (length=225) 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
TLFYTVKVYSKALLLEASTHLSQLG
Ligand information
Ligand IDSTR
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyRJKFOVLPORLFTN-LEKSSAKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
FormulaC21 H30 O2
NamePROGESTERONE
ChEMBLCHEMBL103
DrugBankDB00396
ZINCZINC000004428529
PDB chain8w4c Chain A Residue 301 [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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PDB8w4c Insight into binding of endogenous neurosteroid ligands to the sigma-1 receptor.
Resolution2.676 Å
Binding residue
(original residue number in PDB)		W86 M90 Y100 F104 E169 T178 A182 Y203
Binding residue
(residue number reindexed from 1)		W92 M96 Y106 F110 E175 T184 A188 Y209
Annotation score4
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:8w4c, PDBe:8w4c, PDBj:8w4c
PDBsum8w4c
PubMed38965213
UniProtQ6DCU6|SGMR1_XENLA Sigma non-opioid intracellular receptor 1 (Gene Name=sigmar1)

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