Structure of PDB 7m93 Chain D Binding Site BS01

Receptor Information
>7m93 Chain D (length=163) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEEF
KDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIYS
VHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLIP
LILLLFMVRNPYY
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 D 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 Y147 Y150
Binding residue
(residue number reindexed from 1)		D25 Y143 Y146
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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