Skip to main content
. Author manuscript; available in PMC: 2015 Apr 14.
Published in final edited form as: Biochemistry. 2010 Jul 27;49(29):6136–6142. doi: 10.1021/bi100540k

Table 3.

Relative Affinities (kcal/mol) of Alcohols and Water Binding to LUSH Wild-Type Protein and Mutants with Respect to Water Binding to Wild-Type LUSH Proteina

gas solb
butanol propanol ethanol water butanol propanol ethanol water
WT
 Blc 3.83 1.56 1.42 0.00 8.30 6.43 5.35 0.00
 B2d 4.20 2.15 1.79 0.00 8.43 6.91 5.43 0.00
T57S
 Blc 4.11 1.48 1.10 0.29 9.09 6.49 5.09 0.20
 B2d 4.31 2.16 1.36 0.47 9.04 7.04 5.03 0.30
S52A
 Blc −2.55 −4.89 −5.74 −7.33 3.03 1.32 −0.46 −5.80
 B2d −1.50 −3.26 −4.22 −6.87 4.00 2.98 0.89 −5.27
T57A
 Blc −1.64 −4.96 −4.54 −6.25 4.48 0.76 0.20 −4.64
 B2d −0.38 −3.43 −3.47 −5.28 5.53 2.14 0.93 −3.48
a

The energy zero is set to the binding energy of a water molecule to wild-type LUSH in a given level of theory.

b

IEFPCM solvation model calculations on the gas-phase optimized geometries.

c

M05-2X/6-31G(d) calculations.

d

M05-2X/6-31+G(d,p)//M05-2X/6-31G(d) calculations.