Structure of PDB 4enh Chain A Binding Site BS02

Receptor Information
>4enh Chain A (length=426) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKKFLMSTKYNKDSKM
YRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFSRSSLVSLMETFN
EKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAAFGMETSMLLGAQ
KPLSQAVKLMLEGITASRNTLKRKQLREVRESIRFLRQVGRDWVQRRREA
LKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHETSANHLAFT
VMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQVLKESLRLY
PPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYFEDPLTFNPD
RFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLLQRLEFRLVP
GQRFGLQEQATLKPLDPVLCTLRPRG
Ligand information
Ligand IDFVX
InChIInChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
InChIKeyCJOFXWAVKWHTFT-XSFVSMFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F
CACTVS 3.370
OpenEye OEToolkits 1.7.6		COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F
CACTVS 3.370COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(\C(=N\OCCN)CCCCOC)cc1
FormulaC15 H21 F3 N2 O2
NameFluvoxamine;
2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine
ChEMBLCHEMBL814
DrugBankDB00176
ZINCZINC000003872605
PDB chain4enh Chain A Residue 602 [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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PDB4enh In Silico and Intuitive Predictions of CYP46A1 Inhibition by Marketed Drugs with Subsequent Enzyme Crystallization in Complex with Fluvoxamine.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F80 F121 I301 A302 T306 W368 G369 F371
Binding residue
(residue number reindexed from 1)		F22 F63 I237 A238 T242 W304 G305 F307
Annotation score1
Binding affinityMOAD: Ki=1.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) T306 F430 C437
Catalytic site (residue number reindexed from 1) T242 F366 C373
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
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Cellular Component
External links
PDB RCSB:4enh, PDBe:4enh, PDBj:4enh
PDBsum4enh
PubMed22859721
UniProtQ9Y6A2|CP46A_HUMAN Cholesterol 24-hydroxylase (Gene Name=CYP46A1)

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