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. 2014 Feb 27;10(4):1770–1780. doi: 10.1021/ct401022c

Figure 4.

Figure 4

Difference between conformations of Leu15Glu mutant for α-chymotrypsin A/turkey ovomucoid third domain protein complex (PDB code: 1CHO) obtained by minimization (MM) and MD simulation (MD). Complex between turkey ovomucoid third domain (chain I) and α-chymotrypsin A (chains F and G) for MM structure are shown in yellow and green, respectively. Complex between chains I and F/G for MD are shown in red and blue, respectively. Black dotted lines correspond to the hydrogen bonds formed between Glu15 of chain I and Ser217, Ser190 and Ser195 of chain G (ball-and-stick model) in the MD simulated structure.