Structure of PDB 7m93 Chain B Binding Site BS01

Receptor Information
>7m93 Chain B (length=165) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIE
EFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAII
YSVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFL
IPLILLLFMVRNPYY
Ligand information
Ligand IDYT1
InChIInChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/t20-/m1/s1
InChIKeyPHRCDWVPTULQMT-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc2c1CCC[C@@H]2CCCN3CCN(CC3)C4CCCCC4
CACTVS 3.385COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC4)CCCc12
CACTVS 3.385COc1cccc2[CH](CCCN3CCN(CC3)C4CCCCC4)CCCc12
OpenEye OEToolkits 2.0.7COc1cccc2c1CCCC2CCCN3CCN(CC3)C4CCCCC4
ACDLabs 12.01COc1cccc2c1CCCC2CCCN1CCN(CC1)C1CCCCC1
FormulaC24 H38 N2 O
NamePB28;
1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine
ChEMBLCHEMBL73854
DrugBank
ZINCZINC000022931094
PDB chain7m93 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m93 Structures of the sigma 2 receptor enable docking for bioactive ligand discovery.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		D29 Y50 F54 Y147 Y150
Binding residue
(residue number reindexed from 1)		D27 Y48 F52 Y145 Y148
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008142 oxysterol binding
GO:0015485 cholesterol binding
Biological Process
GO:0032377 regulation of intracellular lipid transport
GO:0032383 regulation of intracellular cholesterol transport
GO:0042632 cholesterol homeostasis
GO:0090303 positive regulation of wound healing
GO:0140077 positive regulation of lipoprotein transport
Cellular Component
GO:0005634 nucleus
GO:0005764 lysosome
GO:0005783 endoplasmic reticulum
GO:0005791 rough endoplasmic reticulum
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030867 rough endoplasmic reticulum membrane
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7m93, PDBe:7m93, PDBj:7m93
PDBsum7m93
PubMed34880501
UniProtQ3MHW7|SGMR2_BOVIN Sigma intracellular receptor 2 (Gene Name=TMEM97)

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