Structure of PDB 6k9h Chain A Binding Site BS01

Receptor Information

>6k9h Chain A (length=227) Species: 9606 (Homo sapiens)

VQLTAAQELMIQQLVAAQLQCKRSSQQRFAHFTELAIISVQEIVDFAKQV
PGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFDFTYSKDDFH
RAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGR
VEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFA
LRLQDKKLPPLLSEIWDVSHKILHRLL

Ligand information

• Ligand ID: D40
• InChI: InChI=1S/C22H24N2O3/c1-21(2,3)27-20(26)24-14-13-22(18(24)15-9-5-4-6-10-15)16-11-7-8-12-17(16)23-19(22)25/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-,22-/m0/s1
• InChIKey: FXVLEOBGAHQNAI-AVRDEDQJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)(C)OC(=O)N1CCC2(C1c3ccccc3)c4ccccc4NC2=O
  CACTVS 3.385: CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccccc3)C(=O)Nc4ccccc24
  OpenEye OEToolkits 2.0.7: CC(C)(C)OC(=O)N1CC[C@@]2([C@@H]1c3ccccc3)c4ccccc4NC2=O
  CACTVS 3.385: CC(C)(C)OC(=O)N1CC[C@]2([C@@H]1c3ccccc3)C(=O)Nc4ccccc24
• Formula: C22 H24 N2 O3
• Name: ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
• PDB chain: 6k9h Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6k9h Discovery of new LXR beta agonists as glioblastoma inhibitors.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): F271 T272 I309 T316 F329 F340 F349 I353 H435
• Binding residue (residue number reindexed from 1): F32 T33 I70 T77 F90 F99 F108 I112 H194
• Annotation score: 1
• Binding affinity: MOAD: Ki=600nM

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006629 lipid metabolic process

External links

• PDB: RCSB:6k9h, PDBe:6k9h, PDBj:6k9h
• PDBsum: 6k9h
• PubMed: 32248003
• UniProt: P55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)