Structure of PDB 1pq9 Chain A Binding Site BS02

Receptor Information
>1pq9 Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPRDARQQRFAHFTELAI
ISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETEC
ITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAI
NIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLV
SLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
Ligand information
Ligand ID44B
InChIInChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
InChIKeyVHDRSZOHKKZOQF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(O)(c1ccc(NCC(F)(F)F)cc1)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F
FormulaC11 H8 F9 N O
Name1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL
ChEMBL
DrugBankDB07082
ZINCZINC000002047406
PDB chain1pq9 Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pq9 The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L313 T316 F349 I353 H435 W457
Binding residue
(residue number reindexed from 1)		L87 T90 F123 I127 H209 W231
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:1pq9, PDBe:1pq9, PDBj:1pq9
PDBsum1pq9
PubMed12819202
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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