Structure of PDB 6s4u Chain B Binding Site BS01

Receptor Information

>6s4u Chain B (length=233) Species: 9606 (Homo sapiens)

QLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPDARQQRFAHFTELAI
ISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETEC
ITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAI
NIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLV
SLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV

Ligand information

• Ligand ID: KVK
• InChI: InChI=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
• InChIKey: VNMXCAMPCSTLPS-NRFANRHFSA-N
• SMILES:
  CACTVS 3.385: CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
  OpenEye OEToolkits 2.0.7: CC(C)N1C(C(=C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)(=O)N)O
  CACTVS 3.385: CC(C)N1[C@@H](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
• Formula: C21 H28 N4 O5 S2
• Name: 6-[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
• PDB chain: 6s4u Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6s4u Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
• Resolution: 2.81 Å
• Binding residue (original residue number in PDB): F271 S278 M312 E315 T316 R319 F329 L330 H435
• Binding residue (residue number reindexed from 1): F45 S52 M86 E89 T90 R93 F103 L104 H209
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0004879 nuclear receptor activity

Biological Process

• GO:0006629 lipid metabolic process

External links

• PDB: RCSB:6s4u, PDBe:6s4u, PDBj:6s4u
• PDBsum: 6s4u
• PubMed: 31799433
• UniProt: P55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)