Human Estrogen Receptor beta Ligand-binding Domain in Complex with S-DPN

Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives.

ER-beta,Nuclear receptor subfamily 3 group A member 2

NCoA-1,Class E basic helix-loop-helix protein 74,bHLHe74,Protein Hin-2,RIP160,Renal carcinoma antigen NY-REN-52,Steroid receptor coactivator 1,SRC-1

GPLGSDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESSW
MEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKSVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVT
ATQDADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKSKNVVPVYDLLLEML
NAHVLDD

16-20% PEG3350, 100 mM BisTris pH6.5, 200 mM Magnesium Acetate

Hydrogens have been added in their riding positions

Inhibitor, TRANSCRIPTION, TRANSCRIPTION-INHIBITOR complex

DALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLM
MGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA
DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVL