Structure of PDB 1pqc Chain C Binding Site BS01

Receptor Information
>1pqc Chain C (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTAAQELMIQQLVAAQLQCNKRSFKVTPWPLQSRDARQQRFAHFTELAII
SVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECI
TFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAIN
IFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVS
LRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
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 C Residue 3500 [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)		F271 L274 A275 M312 L313 T316 I353 H435 W457
Binding residue
(residue number reindexed from 1)		F44 L47 A48 M85 L86 T89 I126 H208 W230
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

View graph for
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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