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The estrogen receptor is a nuclear hormone receptor activated by the naturalsteroid hormone 17$\beta$-estradiol (E2). Fragment molecular orbital (FMO)calculations were performed which allowed us to obtain the interaction energy($E_{int}$) between E2, 17$\alpha$-estradiol (17$\alpha$-E2) and the humanestrogen receptor $\alpha$ ligand-binding domain. In aqueous media theMP2/6-31G(d) $E_{int}$ was of -88.52 kcal/mol for E2 and -78.73 kcal/mol for17$\alpha$-E2. Attractive dispersion interactions were observed between ligandsand all surrounding hydrophobic residues. Water molecules were found at thebinding site and strong attractive electrostatic interactions were observedbetween the ligands and the Glu 353 and His 524 residues. The essentialdynamics revealed that E2 adapts to the binding site and its motion, in asense, synchronizes with the whole receptor; while 17$\alpha$-E2, with itsmotion of greater amplitude compared to E2, disturbs the binding site. Perhapsthis feature of the normal substrate is a necessary condition for biologicalfunction. Another important requirement relates to the number of watermolecules at the binding site. Therefore, negative values in $E_{int}$ is anecessary but not sufficient condition since, it is also necessary to considerthe conformers population that fulfill all the requirements that ensure abiological response.

FMO Interaction Energy between 17$\beta$-Estradiol, 17$\alpha$-Estradiol and Human Estrogen Receptor $\alpha$