Structure of PDB 7m96 Chain C Binding Site BS01

Receptor Information
>7m96 Chain C (length=163) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGTLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWY
IEEFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPA
IIYSVHTMTTLIPILSTLLLDDFSKAQGPKTFQERLFLISVYIPYFLIPL
ILLLFMVRNPYYK
Ligand information
Ligand IDYTD
InChIInChI=1S/C21H26N2O2/c1-21(2,20(25)16-7-5-4-6-8-16)22-14-15-9-11-18-17(13-15)10-12-19(24)23(18)3/h4-9,11,13,20,22,25H,10,12,14H2,1-3H3/t20-/m0/s1
InChIKeyQITHCLWWRWXBDJ-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc12
OpenEye OEToolkits 2.0.7CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C
OpenEye OEToolkits 2.0.7CC(C)([C@H](c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C
CACTVS 3.385CN1C(=O)CCc2cc(CNC(C)(C)[CH](O)c3ccccc3)ccc12
ACDLabs 12.01CC(C)(NCc1ccc2c(CCC(=O)N2C)c1)C(O)c1ccccc1
FormulaC21 H26 N2 O2
Name6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
ChEMBLCHEMBL5273358
DrugBank
ZINC
PDB chain7m96 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m96 Structures of the sigma 2 receptor enable docking for bioactive ligand discovery.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		D29 Q77 T110 V146 Y147 Y150
Binding residue
(residue number reindexed from 1)		D29 Q77 T110 V141 Y142 Y145
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
View graph for
Cellular Component
External links
PDB RCSB:7m96, PDBe:7m96, PDBj:7m96
PDBsum7m96
PubMed34880501
UniProtQ3MHW7|SGMR2_BOVIN Sigma intracellular receptor 2 (Gene Name=TMEM97)

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