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. Author manuscript; available in PMC: 2017 Aug 1.
Published in final edited form as: Toxicol Appl Pharmacol. 2016 May 3;304:18–29. doi: 10.1016/j.taap.2016.05.001

Table 7.

Kd(app) and binding energies of ligands interacting with HNF4α

Ligand Kd(app) [GS] [VDW] [ES] [IE]
Myristic Acid 2.2 μM −32.49 −32.49 −0.3051 25.92
PFOA 3.9 μM −30.86 −29.67 −0.2697 20.49
PFOS 19.3 μM −21.18 −20.35 −0.8317 17.67
*

[GS] = overall GRID energy score, consisting of the non-bonded terms of the AMBER molecular mechanics force field. [VDW] = Van der Waals contact energy score, [ES] = electrostatic surface potential score, [IE] = internal energy score