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. 2018 Aug 22;8(52):29698–29713. doi: 10.1039/c8ra05845h

P-degrees of salt bridges in the concatenated equilibrium MD trajectories of the psychrophilic VPR, mesophilic PRK, and thermophilic AQN at temperatures of 283, 300, and 343 K.

Salt bridgea VPRb (%) PRKb (%) AQNb (%)
283 K 300 K 343 K 283 K 300 K 343 K 283 K 300 K 343 K
graphic file with name c8ra05845h-t1.jpg 100 100 100 100 100 100 100 100 100
graphic file with name c8ra05845h-t2.jpg 100 100 100
Arg16-Asp278 (c) 25 34 45
Asp17-Arg260 (c) 100 99 99
Asp29-Lys86 19 0 27
Arg31-Glu239 (c) 78 57 66
Glu43-Arg64 68 40 73
graphic file with name c8ra05845h-t3.jpg 86 65 28
graphic file with name c8ra05845h-t4.jpg 0 8 20
Glu48-Arg80 (c) 98 95 74
graphic file with name c8ra05845h-t5.jpg 93 90 93
graphic file with name c8ra05845h-t6.jpg 34 47 59
graphic file with name c8ra05845h-t7.jpg 100 100 100 84 100 100
graphic file with name c8ra05845h-t8.jpg 99 98 99
graphic file with name c8ra05845h-t9.jpg 0 40 6
graphic file with name c8ra05845h-t10.jpg 7 31 37
graphic file with name c8ra05845h-t11.jpg 96 68 90
Asp112-Arg116 79 61 81
Asp112-Arg147 (c) 38 50 62
Asp117-Arg121 (c) 100 100 99
Asp142-Arg173 (c) 95 99 100 100 100 94
Lys146-Glu176 65 34 62
Asp165-Arg167 36 41 85
Asp184-Arg188 (c) 93 87 74
Arg185-Asp207 37 21 13
graphic file with name c8ra05845h-t12.jpg 34 85 90
Glu240-Arg255 (c) 100 99 98
Arg250-Asp254 19 47 40
Glu258-Lys271 62 75 79
graphic file with name c8ra05845h-t13.jpg 22 55 78
a

Salt bridges identified in the crystal structures are followed by ‘c’ in parentheses; salt bridges common to the three proteases (absolutely conserved) are in bold; salt bridges shared between VPR and AQN (conserved) are bolded and italicized; salt bridges participating in the salt-bridge network are underlined.

b

P-degree is the percentage of the frames in which a given salt bridge exists. If a salt bridge does not exist at any temperature, it is indicated as ‘—’; if the P-degree of a salt bridge at any of the three temperatures is greater than 20%, its P-degrees at all three temperatures are also shown.