Structure of PDB 6jio Chain D Binding Site BS01

Receptor Information
>6jio Chain D (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPADPASGSASQQRFAHFT
ELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNH
ETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYAL
LIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRML
MKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHKILHRLLQD
Ligand information
Ligand IDBQ3
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyAGRBXKCSGCUXST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N1CCc2ccc(cc2C1)N
CACTVS 3.385CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
ACDLabs 12.01C(OC(=O)N1Cc2c(CC1)ccc(N)c2)(C)(C)C
FormulaC14 H20 N2 O2
Nametert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
ChEMBLCHEMBL4522789
DrugBank
ZINCZINC000012957716
PDB chain6jio Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jio Identify liver X receptor beta modulator building blocks by developing a fluorescence polarization-based competition assay.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L274 A275 M312 F329 H435
Binding residue
(residue number reindexed from 1)		L52 A53 M90 F107 H213
Annotation score1
Binding affinityBindingDB: Ki=28000nM,EC50=57000nM
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:6jio, PDBe:6jio, PDBj:6jio
PDBsum6jio
PubMed31202993
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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