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