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note
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Polarizabilities decrease with the surface area according to TRP (80.8) > TYR (57.6) > PHE (54.0) > HIS (36.4) (where the HF/6-31G-(d,p) polarizabilities are provided in brackets in units of bohr3).
-
-
-
-
68
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-
84906412093
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-
note
-
-1. Consideration of twist intervals smaller than 30° may yield better agreement.
-
-
-
-
69
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-
84906368809
-
-
note
-
It should be noted that the centers of mass of adenine and 3-methyladenine are slightly different, which also leads to small changes in the preferred angle of rotation.
-
-
-
-
70
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-
84906397646
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-
note
-
We note that the tilt angle is not considered since the tilt dependence is only significant in the case of 3MeA:HIS dimer.
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-
-
-
71
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0032502389
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-
(a) Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243-252.
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(1998)
Chem. Phys. Lett.
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Halkier, A.1
Helgaker, T.2
Jørgensen, P.3
Klopper, W.4
Koch, H.5
Olsen, J.6
Wilson, A.K.7
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72
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0001222210
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(b) A. Halkier, T. Helgaker, Jørgensen, P.; Klopper, W.; Olsen, J. Chem. Phys. Lett. 1999, 302, 437-446.
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(1999)
Chem. Phys. Lett.
, vol.302
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Halkier, A.1
Helgaker, T.2
Jørgensen, P.3
Klopper, W.4
Olsen, J.5
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74
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0032518911
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See, for example: (a) Berdal, K. G.; Johansen, R. F.; Seeberg, E. EMBO J. 1998, 17, 363.
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(1998)
EMBO J.
, vol.17
, pp. 363
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Berdal, K.G.1
Johansen, R.F.2
Seeberg, E.3
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75
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0034728369
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(b) Asaeda, A.; Ide, H.; Asagoshi, K.; Matsuyama, S.; Tano, K.; Murakami, A.; Takamori, Y.; Kubo, K. Biochemistry 2000, 39, 1959-1965.
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(2000)
Biochemistry
, vol.39
, pp. 1959-1965
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Asaeda, A.1
Ide, H.2
Asagoshi, K.3
Matsuyama, S.4
Tano, K.5
Murakami, A.6
Takamori, Y.7
Kubo, K.8
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76
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0035918230
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(c) Abner, C. W.; Lau, A. Y.; Ellenberger, T.; Bloom, L. B. J. Biol. Chem. 2001, 276, 13379-13387.
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J. Biol. Chem.
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, pp. 13379-13387
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Abner, C.W.1
Lau, A.Y.2
Ellenberger, T.3
Bloom, L.B.4
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81
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0032557570
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and references therein
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(c) Caulfield, J. L.; Wishnok, J. S.; Tannenbaum, S. R. J. Biol. Chem. 1998, 273, 12689-12695 and references therein.
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J. Biol. Chem.
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Caulfield, J.L.1
Wishnok, J.S.2
Tannenbaum, S.R.3
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82
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0026035519
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See, for example: (a) Guengerich, F. P.; Kim, D. H.; Iwasaki, M. Chem. Res. Toxicol. 1991, 4, 168-179.
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(1991)
Chem. Res. Toxicol.
, vol.4
, pp. 168-179
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Guengerich, F.P.1
Kim, D.H.2
Iwasaki, M.3
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84
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0028711902
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(c) Persmark, M.; Humphreys, W. G.; Okazaki, O.; Raney, V. M.; Guengerich, F. P. IRAC Sci. Publ. 1994, 125, 437-441.
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(1994)
IRAC Sci. Publ.
, vol.125
, pp. 437-441
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-
Persmark, M.1
Humphreys, W.G.2
Okazaki, O.3
Raney, V.M.4
Guengerich, F.P.5
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85
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84906368807
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-
note
-
The tilt angle was not further investigated for these modified bases since this consistently led to a very small, if any, increase in the stacking interaction for A and 3MeA complexes.
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-
-
-
86
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0036730599
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Drohat, A. C.; Kwon, K.; Krosky, D. J.; Stivers, J. T. Nat. Struct. Biol. 2002, 9, 659-664.
-
(2002)
Nat. Struct. Biol.
, vol.9
, pp. 659-664
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-
Drohat, A.C.1
Kwon, K.2
Krosky, D.J.3
Stivers, J.T.4
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87
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0348111465
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-
Cao, C.; Kwon, K.; Jiang, Y. L.; Drohat, A. C.; Stivers, J. T. J. Biol. Chem. 2003, 278, 48012-48020.
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(2003)
J. Biol. Chem.
, vol.278
, pp. 48012-48020
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Cao, C.1
Kwon, K.2
Jiang, Y.L.3
Drohat, A.C.4
Stivers, J.T.5
-
89
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-
84906412091
-
-
note
-
It should be noted that εA was suggested to bind to MagIII in two different orientations (see ref 9).
-
-
-
-
90
-
-
84906412089
-
-
note
-
It should be noted that two atoms in hypoxanthine were mislabeled in the crystal structure of free hypoxanthine cocrystallized with AlkA (ref 8); however, this does not affect our overlay process.
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