Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Structure of PDB 5hjs Chain B Binding Site BS02

Receptor Information
>5hjs Chain B (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSPEQLGMIEKLVAAQQLRVTPWPSREARQQRFAHFTELAIVSVQEIVD
FAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFS
YNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRP
NVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSV
HSEQVFALRLQDKKLPPLLSEIWDVH
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 chain5hjs Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5hjs Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		F93 T94 L96 E103 I131 M134 T138 R141 F151 L152 L167 H257 Q260 L264
Binding residue
(residue number reindexed from 1)		F37 T38 L40 E47 I75 M78 T82 R85 F95 L96 L111 H201 Q204 L208
Annotation score1
Binding affinityBindingDB: EC50=420nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hjs, PDBe:5hjs, PDBj:5hjs
PDBsum5hjs
PubMed27011007
UniProtQ13133|NR1H3_HUMAN Oxysterols receptor LXR-alpha (Gene Name=NR1H3)

[Back to BioLiP]

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417