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It should be noted that the experimental BDE of MeCbl is 155 ± 13 kJ/mol, in good agreement with our theoretical estimate (160 kJ/mol). However, our estimate of the BDE in CoCorImAdo, 143 kJ/mol, is quite different from that of AdoCbl, 126 ± 8 kJ/mol. This difference cannot be attributed to the change of the axial ligand from Im to 5,6-dimethyl-benzimidazole, which is actually predicted to increase the BDE, but only by 1 kJ/mol. This discrepancy remains to be explained, but it is possible that the Ado radical does not fully dissociate from the corrin ring in the experiment (cage effects), so that what is actually measured for AdoCbl is only the dissociation curve to a finite distance (∼4 Å), as is shown in Figure 3, explaining the difference between MeCbl and AdoCbl. This is supported by the fact that the Co-C bond distances in the two coenzymes are almost the same (within 0-0.05 Å), both in calculations and experiments, although a linear relation has been established between the Co-C bond length and the BDE. In the following discussions, we will ignore this discrepancy between experiments and calculations and use our calculated values, to make the discussion more clear.
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III state can be strongly destabilized although it is not reflected in a long Co-C bond.
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21344443011
-
-
note
-
II state by CoCorImAdo itself (i.e. hydrogen bonds within the QM system, but it includes the stabilization by the Cor side chains, which are not in the quantum system).
-
-
-
-
88
-
-
21344436768
-
-
note
-
IIICorAdo as the reference state, the strain energy is 296 kJ/mol, the difference being the BDE.
-
-
-
-
89
-
-
0029033663
-
-
Ryde, U. Protein Sci. 1995, 4, 1124-1132.
-
(1995)
Protein Sci.
, vol.4
, pp. 1124-1132
-
-
Ryde, U.1
-
91
-
-
0035926249
-
-
Sigfridsson, E.; Olsson, M. H. M.; Ryde, U. Inorg. Chem. 2001, 40, 2509-2519.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 2509-2519
-
-
Sigfridsson, E.1
Olsson, M.H.M.2
Ryde, U.3
-
95
-
-
0037116512
-
-
Torrent, M.; Vreven, T.; Musaev, D. G.; Morokuma K. J. Am. Chem. Soc. 2001, 124, 192-193.
-
(2001)
J. Am. Chem. Soc.
, vol.124
, pp. 192-193
-
-
Torrent, M.1
Vreven, T.2
Musaev, D.G.3
Morokuma, K.4
-
96
-
-
0028846605
-
-
Calafat, A. M.; Taoka, S.; Puckett, J. M.; Semerad, C.; Yan, H.; Luo, L.; Chen, H.; Banerjee, R.; Marzilli, L. G. Biochemistry 1995, 34, 14125-14130.
-
(1995)
Biochemistry
, vol.34
, pp. 14125-14130
-
-
Calafat, A.M.1
Taoka, S.2
Puckett, J.M.3
Semerad, C.4
Yan, H.5
Luo, L.6
Chen, H.7
Banerjee, R.8
Marzilli, L.G.9
-
98
-
-
21344434024
-
-
note
-
In fact, 99 kJ/mol is larger than the geometry contribution in Table 3, 57 kJ/mol, because the mutants were only run with system 2 fixed, to make the calculations faster and more stable.
-
-
-
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