Structure of PDB 3fc6 Chain B Binding Site BS01

Receptor Information
>3fc6 Chain B (length=241) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPIAPDPQSREARQQRF
AHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSR
RYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDA
EFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSINHPHDPLMF
PRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand IDLX2
InChIInChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43)
InChIKeyRHWNXOWPCIQOAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CN(CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C[N@](CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5
CACTVS 3.341OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12
ACDLabs 10.04FC(F)(F)c1cccc(c1Cl)CN(CC(c2ccccc2)c3ccccc3)CCCOc4cccc5c4ccn5CC(=O)O
FormulaC35 H32 Cl F3 N2 O3
Name[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
ChEMBLCHEMBL446208
DrugBank
ZINCZINC000039716198
PDB chain3fc6 Chain B Residue 1 [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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PDB3fc6 Synthesis and SAR of potent LXR agonists containing an indole pharmacophore.
Resolution2.063 Å
Binding residue
(original residue number in PDB)		N223 F255 L258 S262 M296 L297 T300 R303 I311 F313 L314 F324 F333 I337 F338 H419 L426 W441
Binding residue
(residue number reindexed from 1)		N21 F53 L56 S60 M94 L95 T98 R101 I109 F111 L112 F122 F131 I135 F136 H217 L224 W239
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006629 lipid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3fc6, PDBe:3fc6, PDBj:3fc6
PDBsum3fc6
PubMed19167885
UniProtQ9Z0Y9|NR1H3_MOUSE Oxysterols receptor LXR-alpha (Gene Name=Nr1h3)

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