Structure of PDB 6s4u Chain A Binding Site BS01

Receptor Information
>6s4u Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPQSRDARQQRFAHFTE
LAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHE
TECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALL
IAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLM
KLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand IDKVK
InChIInChI=1S/C21H28N4O5S2/c1-15(2)25-21(26)19(20(32(25,29)30)16-9-4-3-5-10-16)23-14-7-6-11-17-12-8-13-18(24-17)31(22,27)28/h3-5,8-10,12-13,15,21,23,26H,6-7,11,14H2,1-2H3,(H2,22,27,28)/t21-/m0/s1
InChIKeyVNMXCAMPCSTLPS-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)N1C(C(=C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)(=O)N)O
CACTVS 3.385CC(C)N1[C@@H](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
FormulaC21 H28 N4 O5 S2
Name6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6s4u Chain A 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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PDB6s4u Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		F271 L274 A275 S278 M312 E315 T316 R319 F329 L330 H435
Binding residue
(residue number reindexed from 1)		F48 L51 A52 S55 M89 E92 T93 R96 F106 L107 H212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.76,Ki=17.4nM
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:6s4u, PDBe:6s4u, PDBj:6s4u
PDBsum6s4u
PubMed31799433
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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