Structure of PDB 3mdv Chain A Binding Site BS02

Receptor Information
>3mdv 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 IDCL6
InChIInChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
InChIKeyVNFPBHJOKIVQEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
ACDLabs 10.04Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
CACTVS 3.341Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4
FormulaC22 H17 Cl N2
Name1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE;
CLOTRIMAZOLE
ChEMBLCHEMBL104
DrugBankDB00257
ZINCZINC000003807804
PDB chain3mdv 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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PDB3mdv Structural basis of drug binding to CYP46A1, an enzyme that controls cholesterol turnover in the brain.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L112 F121 V126 L219 I301 T475
Binding residue
(residue number reindexed from 1)		L54 F63 V68 L161 I236 T410
Annotation score1
Binding affinityMOAD: Kd=4nM
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:3mdv, PDBe:3mdv, PDBj:3mdv
PDBsum3mdv
PubMed20667828
UniProtQ9Y6A2|CP46A_HUMAN Cholesterol 24-hydroxylase (Gene Name=CYP46A1)

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