Structure of PDB 7m94 Chain C Binding Site BS01

Receptor Information
>7m94 Chain C (length=165) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEE
FKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIY
SVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLI
PLILLLFMVRNPYYK
Ligand information
Ligand IDYT7
InChIInChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
InChIKeyRNRYULFRLCBRQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4ccc(cc4)F
ACDLabs 12.01O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O)c1ccc(F)cc1
CACTVS 3.385Fc1ccc(cc1)C(=O)CN2CCC(CC2)CN3Cc4ccccc4C3=O
FormulaC22 H23 F N2 O2
NameRoluperidone;
2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one;
MIN-101
ChEMBLCHEMBL4297605
DrugBankDB13080
ZINC
PDB chain7m94 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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PDB7m94 Structures of the sigma 2 receptor enable docking for bioactive ligand discovery.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		H21 I24 M28 D29 Y50 Q77 Y147 Y150
Binding residue
(residue number reindexed from 1)		H18 I21 M25 D26 Y47 Q74 Y144 Y147
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:7m94, PDBe:7m94, PDBj:7m94
PDBsum7m94
PubMed34880501
UniProtQ3MHW7|SGMR2_BOVIN Sigma intracellular receptor 2 (Gene Name=TMEM97)

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