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. Author manuscript; available in PMC: 2014 Apr 24.
Published in final edited form as: J Am Chem Soc. 2013 Feb 13;135(16):6047–6055. doi: 10.1021/ja308044w

Figure 1. Three-dimensional structure and energetics of GluRS:Glu:ATP ternary complex.

Figure 1

A. Crystal structure of the GluRS:Glu:ATP ternary complex (PDB: 1J09). The ATP adopts a configuration which all three phosphate groups are coordinated with the Mg2+ (pink), together with three extra water molecules to form a stable octahedral structure. The hydrogen bonds and salt bridges were indicated by dashed lines and the key residues interacting with ATP were annotated. The positions of the three positively-charged residues and KMSKS loop (cyan) in the absence of ATP is also shown (PDB: 2CUZ). The significant rearrangement of Lys246, Arg247 together with the latter half of the KMSKS loop is a result of ATP binding. B. Mean local nonbonded interaction energies (blue) and electrostatic interactions (red) of GluRS:Glu with [MgATP·3H2O]2−. The results were based on a 22-ns MD simulation of the ternary complex and the error bars represented standard deviations calculated from 2,200 frames.