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Structure of PDB 1pqc Chain B Binding Site BS01

Receptor Information
>1pqc Chain B (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPRDARQQRFAH
FTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRY
NHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEY
ALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPR
MLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
Ligand information
Ligand ID444
InChIInChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
InChIKeySGIWFELWJPNFDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.341OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
FormulaC17 H12 F9 N O3 S
NameN-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
ChEMBLCHEMBL62136
DrugBankDB07080
ZINCZINC000001550221
PDB chain1pqc Chain B Residue 2500 [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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PDB1pqc The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F268 F271 M312 L313 T316 F329 Y335 L345 F349 I353 H435 L442 W457
Binding residue
(residue number reindexed from 1)		F48 F51 M92 L93 T96 F109 Y115 L125 F129 I133 H215 L222 W237
Annotation score1
Binding affinityBindingDB: IC50=9nM,EC50=170nM,Ki=41nM,Kd=103nM
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:1pqc, PDBe:1pqc, PDBj:1pqc
PDBsum1pqc
PubMed12819202
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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