Structure of PDB 7ls3 Chain A Binding Site BS02

Receptor Information
>7ls3 Chain A (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEHIPGPPVLQDVFLDWAKKYGPVVRVNVFKTSVIVTSPESVKKFLMS
TKYNKDSKMYRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFSRSS
LVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAAFGM
ETSMLLGAQKPLSQAVKLMLEGITAKRKQLREVRESIRFLRQVGRDWVQR
RREALKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHETSANH
LAFTVMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQVLKES
LRLYPPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYFEDPLT
FNPDRFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLLQRLEF
RLVPGQRFGLQEQATLKPLDPVLCTLRPR
Ligand information
Ligand IDYCJ
InChIInChI=1S/C25H26N2O2/c1-19-7-8-22(21-9-13-26-14-10-21)23(17-19)24(28)27-15-11-25(29,12-16-27)18-20-5-3-2-4-6-20/h2-10,13-14,17,29H,11-12,15-16,18H2,1H3
InChIKeySUPCEIFGZKXNGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2CCC(CC2)(Cc3ccccc3)O)c4ccncc4
FormulaC25 H26 N2 O2
Name(5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone
ChEMBLCHEMBL5276973
DrugBank
ZINC
PDB chain7ls3 Chain A Residue 502 [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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PDB7ls3 Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L112 F121 A302 T306 W368 G369 A474 T475
Binding residue
(residue number reindexed from 1)		L63 F72 A242 T246 W308 G309 A414 T415
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.25: cholesterol 24-hydroxylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0033781 cholesterol 24-hydroxylase activity
GO:0046872 metal ion binding
GO:0062184 testosterone 16-beta-hydroxylase activity
Biological Process
GO:0006699 bile acid biosynthetic process
GO:0006707 cholesterol catabolic process
GO:0006805 xenobiotic metabolic process
GO:0007399 nervous system development
GO:0008203 cholesterol metabolic process
GO:0008207 C21-steroid hormone metabolic process
GO:0016125 sterol metabolic process
GO:0042448 progesterone metabolic process
GO:1900271 regulation of long-term synaptic potentiation
GO:1903044 protein localization to membrane raft
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0030425 dendrite
GO:0042995 cell projection
GO:0045202 synapse
GO:0098793 presynapse
GO:0098794 postsynapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ls3, PDBe:7ls3, PDBj:7ls3
PDBsum7ls3
PubMed34387987
UniProtQ9Y6A2|CP46A_HUMAN Cholesterol 24-hydroxylase (Gene Name=CYP46A1)

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