mm:parameters:manganese:hhdh_ho_o
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mm:parameters:manganese:hhdh_ho_o [2013/07/26 14:17] ruineves |
mm:parameters:manganese:hhdh_ho_o [2013/10/03 18:56] (current) ruineves |
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| ====== Manganese(III) - HHDH[HO]O ====== | ====== Manganese(III) - HHDH[HO]O ====== | ||
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| - | + | Electronic spectroscopy studies on the resting and enzyme-substrates states of Manganese Superoxide Dismutase support the hypothesis of a side-on peroxo complex with the superoxide anion. The superoxide anion coordinates to the manganese ion between two histidines. The spin multiplicity of the coordination sphere has been reported as a quartet, due to an antiferromagnetic coupling between the superoxide and manganese species. | |
| - | + | ### | |
| - | | **Coordination Sphere** | **Oxidation State:** Mn(III) \\ **Spin Multiplicity:** 4 | | + | | **COORDINATION SPHERE** || |
| - | | {{ :mm:parameters:manganese:non-parameterized_hhdhhoo_.png?200 |}} | IMAGE2 ((The schemes represent geometrical dispositions for crystal lattices. These should be roughly similar to the corresponding distorted geometries in enzymatic coordination spheres.)) | | + | | {{ :mm:parameters:manganese:non-parameterized_hhdhhoo_.png?120 |}} | \\ **Oxidation State:** Mn(III) \\ **Spin Multiplicity:** 4 | |
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| | O | 1.6612 | 0.2100 | | | O | 1.6612 | 0.2100 | | ||
| | W1 | 1.7210 | 0.2104 | | | W1 | 1.7210 | 0.2104 | | ||
| - | | HM | 0.6000 | 0.0157 | [[LINK | [Cornel, 1995]]] | | + | | HM | 0.6000 | 0.0157 | [[http://pubs.acs.org/doi/abs/10.1021/ja00124a002 | [Cornell, 1995]]] | |
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| ===== References ===== | ===== References ===== | ||
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| Neves, R.P.P.; Sousa, S.F.; Fernandes, P.A.; Ramos, M.J.. [[http://pubs.acs.org/doi/abs/10.1021/ct400055v | Parameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 | Neves, R.P.P.; Sousa, S.F.; Fernandes, P.A.; Ramos, M.J.. [[http://pubs.acs.org/doi/abs/10.1021/ct400055v | Parameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 | ||
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mm/parameters/manganese/hhdh_ho_o.1374844628.txt.gz · Last modified: 2013/07/26 14:17 by ruineves
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