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Table 2 Key distances and angles around the reacting C1′ atom of oxoG

From: Molecular dynamics simulation of the opposite-base preference and interactions in the active site of formamidopyrimidine-DNA glycosylase

Model Distance N[Pro1]… C1′[oxoG0], Å Distance Oε2[Glu2]… O4′[oxoG0], Å Angle C1′[oxoG0]… N[Pro1]… Cδ[Pro1], degrees Angle O4′[oxoG0]… C1′[oxoG0]…N[Pro1], degrees # of snapshots with optimal geometry
C PRN-GLH 3.73 (3.41–4.04)a
4.74 (4.29–5.20)
4.20 (3.41–4.79) 61 (55–95) 150 (125–169) 409
PRN-GLU 4.31 (3.83–4.88) 4.46 (3.87–5.12) 116 (80–122) 168 (145–171) 293
PRO-GLH 3.97 (3.55–4.48) 4.42 (3.90–4.96) 119 (113–122) 165 (156–168) 1077 (788)b
PRO-GLU 3.59 (3.27–4.17)
5.43 (5.01–5.84)
4.13 (3.68–4.60) 107 (78–122) 145 (135–151) 141
A
(anti)
PRN-GLH 4.86 (4.06–5.30) 4.75 (4.24–5.27) 52 (49–77) 153 (136–157) 0
PRN-GLU 5.12 (4.35–5.57) 4.76 (4.22–5.29) 52 (49–75) 158 (132–165) 0
PRO-GLH 3.79 (3.34–4.78) 4.27 (3.83–4.74) 100 (89–107) 141 (136–152) 73 (277)
PRO-GLU 4.39 (3.96–4.97) 4.62 (3.92–5.33) 124 (94–133) 168 (156–172) 78
A
(syn)
PRN-GLH 3.82 (3.26–4.54) 4.44 (3.71–4.94) 101 (89–113) 155 (136–167) 225
PRN-GLU 4.94 (4.52–5.38) 4.65 (4.01–5.48) 55 (48–62) 149 (135–160) 0
PRO-GLH 3.92 (3.43–4.31) 4.49 (4.02–4.95) 119 (107–122) 167 (157–170) 961 (137)
PRO-GLU 3.99 (3.57–4.43) 4.65 (4.02–5.34) 118 (93–121) 154 (144–164) 184
  1. aMedian and 90% range in parentheses
  2. bAverage over three repeat runs in parentheses