Structure of PDB 2acl Chain B Binding Site BS01

Receptor Information

>2acl Chain B (length=242) Species: 10090 (Mus musculus)

VQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPIAPDPQSREARQQR
FAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETS
RRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLND
AEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSINHPHDPLM
FPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV

Ligand information

• Ligand ID: L05
• InChI: InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
• InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C1C(=C(C(=O)N1Cc2ccccc2)Nc3ccc(OC)cc3)c4ccccc4
  OpenEye OEToolkits 1.5.0: COc1ccc(cc1)NC2=C(C(=O)N(C2=O)Cc3ccccc3)c4ccccc4
  CACTVS 3.341: COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c4ccccc4)cc1
• Formula: C24 H20 N2 O3
• Name: 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE
• ChEMBL: CHEMBL189938
• DrugBank: DB08063
• PDB chain: 2acl Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2acl Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): F252 F255 T256 A259 S262 M296 F313 G328 L329 H419 Q422
• Binding residue (residue number reindexed from 1): F51 F54 T55 A58 S61 M95 F112 G127 L128 H218 Q221
• 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:2acl, PDBe:2acl, PDBj:2acl
• PDBsum: 2acl
• PubMed: 16107141
• UniProt: Q9Z0Y9|NR1H3_MOUSE Oxysterols receptor LXR-alpha (Gene Name=Nr1h3)