Structure of PDB 7n3l Chain A Binding Site BS02

Receptor Information
>7n3l Chain A (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEHIPGPPGRVLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKKF
LMSTKYNKDSKMYRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFS
RSSLVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAA
FGMETSMLLGAQKPLSQAVKLMLEGITASRKRKQLREVRESIRFLRQVGR
DWVQRRREALKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHE
TSANHLAFTVMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQ
VLKESLRLYPPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYF
EDPLTFNPDRFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLL
QRLEFRLVPGQRFGLQEQATLKPLDPVLCTLRPR
Ligand information
Ligand ID04Y
InChIInChI=1S/C20H23N3O/c24-20(22-17-6-7-17)16-9-12-23(13-10-16)19-14-21-11-8-18(19)15-4-2-1-3-5-15/h1-5,8,11,14,16-17H,6-7,9-10,12-13H2,(H,22,24)
InChIKeyIEDSUIIRTVCTDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NC1CC1)C2CCN(CC2)c3cnccc3c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccncc2N3CCC(CC3)C(=O)NC4CC4
ACDLabs 12.01O=C(NC1CC1)C1CCN(CC1)c1cnccc1c1ccccc1
FormulaC20 H23 N3 O
NameN-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
ChEMBLCHEMBL4594072
DrugBank
ZINC
PDB chain7n3l Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n3l Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
Resolution1.631 Å
Binding residue
(original residue number in PDB)		F80 M108 Y109 L112 F121 R226 I301 A302 E305 T306 F371 T475
Binding residue
(residue number reindexed from 1)		F34 M62 Y63 L66 F75 R180 I246 A247 E250 T251 F316 T420
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
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Biological Process
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Cellular Component
External links
PDB RCSB:7n3l, PDBe:7n3l, PDBj:7n3l
PDBsum7n3l
PubMed35166541
UniProtQ9Y6A2|CP46A_HUMAN Cholesterol 24-hydroxylase (Gene Name=CYP46A1)

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