Skip to main content
. Author manuscript; available in PMC: 2011 Feb 15.
Published in final edited form as: Proteins. 2010 Feb 15;78(3):671–680. doi: 10.1002/prot.22596

Figure 5.

Figure 5

Plot of the experimentally determined TS binding free energies (ΔGTSbind,obs) versus the calculated TS binding free energies (ΔGTSbind,calc) from separate PDLD/S-LRA calculations of the triphosphate (using a dielectric constant of 40) and the base part (at ε=2) of the dNTP-TS. The magnesium ions are represented by the MD62+ (a), and the Mg2+ (b) model, respectively. The nascent base pairs for wild-type pol β are: (◆) A:T, (■) G:C, (◊) A:C, (□) G:T; for the R149A mutant: (+) A:T, (✳) G:C, (×) A:C; for R183A: (▲) A:T, (▼) G:C, (△) A:C, (∇) G:T; and for K280A: (●) G:C, (○) G:T.