Structure of PDB 4dk8 Chain C Binding Site BS02

Receptor Information
>4dk8 Chain C (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRPKVTPWPLDARQQRFAHFTELAIISVQ
EIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFL
KDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFS
ADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRT
LSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand ID0KT
InChIInChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3/t21-/m0/s1
InChIKeyYNUCWQDMZHYFEC-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3
CACTVS 3.370COCCn1cccc1[C@@](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 1.7.6CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3
ACDLabs 12.01O=S(=O)(c1ccccc1)N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C
CACTVS 3.370COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
FormulaC22 H23 F3 N2 O4 S
NameN-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000084605093
PDB chain4dk8 Chain C Residue 501 [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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PDB4dk8 Discovery of a new binding mode for a series of liver X receptor agonists.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F271 L274 M312 T316 F329 L345 H435
Binding residue
(residue number reindexed from 1)		F41 L44 M82 T86 F99 L115 H205
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:4dk8, PDBe:4dk8, PDBj:4dk8
PDBsum4dk8
PubMed22406115
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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