Structure of PDB 5hjp Chain B Binding Site BS01

Receptor Information
>5hjp Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPADPASGSASQQRF
AHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETAR
RYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDA
EYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRF
PRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHEGSGSGSH
KILHRLLQD
Ligand information
Ligand ID668
InChIInChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m1/s1
InChIKeyPOYRTHYMXFSQBJ-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)C(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(c3)Cl)C(=O)N(C)C)(C(F)(F)F)O
CACTVS 3.385CC(C)[C@@](O)(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(Cl)c3)C(=O)N(C)C)C(F)(F)F
ACDLabs 12.01FC(C(C(N3CCC(C1CCN(CC1)c2cc(Cl)c(C(N(C)C)=O)cc2)CC3)=O)(C(C)C)O)(F)F
OpenEye OEToolkits 2.0.4CC(C)[C@@](C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(c3)Cl)C(=O)N(C)C)(C(F)(F)F)O
CACTVS 3.385CC(C)[C](O)(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(Cl)c3)C(=O)N(C)C)C(F)(F)F
FormulaC25 H35 Cl F3 N3 O3
Name2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide
ChEMBLCHEMBL3809850
DrugBank
ZINCZINC000584905299
PDB chain5hjp Chain B Residue 501 [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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PDB5hjp Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S242 L274 S278 E281 M312 T316 R319 F329 L330 L345 H435 W457
Binding residue
(residue number reindexed from 1)		S26 L56 S60 E63 M94 T98 R101 F111 L112 L127 H217 W239
Annotation score1
Binding affinityBindingDB: EC50=30nM
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:5hjp, PDBe:5hjp, PDBj:5hjp
PDBsum5hjp
PubMed27011007
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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