Structure of PDB 4j24 Chain B Binding Site BS02

Receptor Information

>4j24 Chain B (length=228) Species: 9606 (Homo sapiens)

DALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMI
SWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL
VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSM
DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASN
KGMEHLLNMKCKNVVPVYDLLLEMLNAH

Ligand information

• Ligand ID: EST
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
• InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
  CACTVS 3.341: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
  ACDLabs 10.04: Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
• Formula: C18 H24 O2
• Name: ESTRADIOL
• ChEMBL: CHEMBL135
• DrugBank: DB00783
• ZINC: ZINC000013520815
• PDB chain: 4j24 Chain B Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j24 Proline primed helix length as a modulator of the nuclear receptor-coactivator interaction
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): E305 L339 F356 I376 H475 L476
• Binding residue (residue number reindexed from 1): E45 L79 F96 I116 H205 L206
• Annotation score: 4
• Binding affinity: BindingDB: IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006355 regulation of DNA-templated transcription

External links

• PDB: RCSB:4j24, PDBe:4j24, PDBj:4j24
• PDBsum: 4j24
• PubMed: 23437920
• UniProt: Q92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)