Structure of PDB 3mdt Chain A Binding Site BS02

Receptor Information
>3mdt Chain A (length=424) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKKFLMSTKYNKDSKM
YRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFSRSSLVSLMETFN
EKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAAFGMETSMLLGAQ
KPLSQAVKLMLEGITASRNTKRKQLREVRESIRFLRQVGRDWVQRRREAL
KRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHETSANHLAFTV
MELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQVLKESLRLYP
PAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYFEDPLTFNPDR
FGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLLQRLEFRLVPG
QRFGLQEQATLKPLDPVLCTLRPR
Ligand information
Ligand IDVOR
InChIInChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
InChIKeyBCEHBSKCWLPMDN-MGPLVRAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O
OpenEye OEToolkits 1.7.6C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O
CACTVS 3.385C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F
ACDLabs 12.01Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
CACTVS 3.385C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F
FormulaC16 H14 F3 N5 O
NameVoriconazole;
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
ChEMBLCHEMBL638
DrugBankDB00582
ZINCZINC000000014864
PDB chain3mdt Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mdt Structural basis of drug binding to CYP46A1, an enzyme that controls cholesterol turnover in the brain.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L112 F121 V126 A302 T306
Binding residue
(residue number reindexed from 1)		L54 F63 V68 A237 T241
Annotation score1
Binding affinityMOAD: Kd=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) T306 F430 C437
Catalytic site (residue number reindexed from 1) T241 F365 C372
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:3mdt, PDBe:3mdt, PDBj:3mdt
PDBsum3mdt
PubMed20667828
UniProtQ9Y6A2|CP46A_HUMAN Cholesterol 24-hydroxylase (Gene Name=CYP46A1)

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