Skip to main content
. Author manuscript; available in PMC: 2017 May 31.
Published in final edited form as: Biochemistry. 2016 May 6;55(19):2785–2793. doi: 10.1021/acs.biochem.6b00077

Table 1. MM-GBSA Binding Free Energies (kilocalories per mole) for Trp Calculated for the Most Populated Cluster of Each hIDO-Bound Conformation of the wt Enzyme and the T379A Mutant.

wt Cf1 wt Cf2 T379A Cf1
total −58 ± 3 −24 ± 3 −51 ± 3
Thr/Ala379 −4.9 ± 0.8 −3.5 ± 0.6 −2.8 ± 0.8
Arg231 −15 ± 1 −0.8 ± 0.7 −13 ± 1