Structure of PDB 7n6f Chain A Binding Site BS02

Receptor Information
>7n6f Chain A (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSRYEHIPGPPGRVLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKK
FLMSTKYNKDSKMYRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAF
SRSSLVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKA
AFGMETSMLLGAQKPLSQAVKLMLEGITASRNKRKQLREVRESIRFLRQV
GRDWVQRRREALKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAG
HETSANHLAFTVMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYL
SQVLKESLRLYPPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDT
YFEDPLTFNPDRFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAK
LLQRLEFRLVPGQRFGLQEQATLKPLDPVLCTLRPR
Ligand information
Ligand ID0I1
InChIInChI=1S/C19H20F2N4O/c20-15-3-1-13(2-4-15)18-17(9-22-12-23-18)24-7-5-14(6-8-24)19(26)25-10-16(21)11-25/h1-4,9,12,14,16H,5-8,10-11H2
InChIKeyUTHXOPCOQREWLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F
ACDLabs 12.01FC1CN(C1)C(=O)C1CCN(CC1)c1cncnc1c1ccc(F)cc1
FormulaC19 H20 F2 N4 O
Name(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
ChEMBLCHEMBL4558147
DrugBank
ZINC
PDB chain7n6f Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n6f Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H)
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y109 F121 R226 I301 A302 T306 F371 T475
Binding residue
(residue number reindexed from 1)		Y64 F76 R181 I248 A249 T253 F318 T422
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7n6f, PDBe:7n6f, PDBj:7n6f
PDBsum7n6f
PubMed
UniProtQ9Y6A2|CP46A_HUMAN Cholesterol 24-hydroxylase (Gene Name=CYP46A1)

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