Structure of PDB 6k9m Chain D Binding Site BS01

Receptor Information

>6k9m Chain D (length=245) Species: 9606 (Homo sapiens)

TAAQELMIQQLVAAQLQCNKRSFSDKVTPWPADPASGSASQQRFAHFTEL
AIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHET
ECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLI
AINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMK
LVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHKILHRLLQD

Ligand information

• Ligand ID: D43
• InChI: InChI=1S/C19H26N2O3/c1-12(2)15-19(10-11-21(15)17(23)24-18(3,4)5)13-8-6-7-9-14(13)20-16(19)22/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-,19-/m0/s1
• InChIKey: PENVAQPGQMBKCU-KXBFYZLASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)C1C2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2=O
  OpenEye OEToolkits 2.0.7: CC(C)[C@H]1[C@]2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2=O
  CACTVS 3.385: CC(C)[CH]1N(CC[C]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
  CACTVS 3.385: CC(C)[C@@H]1N(CC[C@@]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
• Formula: C19 H26 N2 O3
• Name: ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
• PDB chain: 6k9m Chain D Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6k9m Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): F271 A275 M312 F329 F340 H435
• Binding residue (residue number reindexed from 1): F47 A51 M88 F105 F116 H211
• 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:6k9m, PDBe:6k9m, PDBj:6k9m
• PDBsum: 6k9m
• PubMed: 32961480
• UniProt: P55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)