Structure of PDB 3plz Chain A Binding Site BS02

Receptor Information

>3plz Chain A (length=231) Species: 9606 (Homo sapiens)

SIPHLILELLKCEPDEPQVQAKIMAYLQQEKLSTFGLMCKMADQTLFSIV
EWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVT
GQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLF
SLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIR
AISMQAEEYLYYKHLNGDVPYNNLLIEMLHA

Ligand information

• Ligand ID: 470
• InChI: InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
• InChIKey: WRZLRWJDJPFDGG-KTNSFKJWSA-N
• SMILES:
  CACTVS 3.370: CCCC=C(CCC)C1=C(c2ccccc2)[C]3(CCC[CH]3C1)Nc4ccccc4
  OpenEye OEToolkits 1.7.0: CCCC=C(CCC)C1=C(C2(CCCC2C1)Nc3ccccc3)c4ccccc4
  ACDLabs 12.01: N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4
  OpenEye OEToolkits 1.7.0: CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)Nc3ccccc3)c4ccccc4
  CACTVS 3.370: CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4
• Formula: C28 H35 N
• Name: (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
• ChEMBL: CHEMBL385911
• ZINC: ZINC000014978511
• PDB chain: 3plz Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3plz Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2).
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): M345 W382 I387 H390 L517
• Binding residue (residue number reindexed from 1): M38 W75 I80 H83 L210
• Annotation score: 1
• Binding affinity: BindingDB: EC50=430nM

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:3plz, PDBe:3plz, PDBj:3plz
• PDBsum: 3plz
• PubMed: 21391689
• UniProt: O00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)