mm:parameters:manganese:ded_cl
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mm:parameters:manganese:ded_cl [2013/08/05 18:54] ruineves |
mm:parameters:manganese:ded_cl [2013/10/03 18:50] (current) ruineves [Manganese(II) - DED[CL]] |
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| ====== Manganese(II) - DED[CL] ====== | ====== Manganese(II) - DED[CL] ====== | ||
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| + | The metal atom of Chloromuconate Cycloisomerase is shown to be bonded to two aspartates, a glutamate and chloride ion. | ||
| + | ### | ||
| - | | **Coordination Sphere** | **Oxidation State:** Mn(II) \\ **Spin Multiplicity:** 6 | | + | | **COORDINATION SPHERE** || |
| - | | {{ :mm:parameters:manganese:non-parameterized_dedcl_.png?200 |}} | {{ :mm:parameters:manganese:tetrahedral_highspin_d5.png?400 |}} ((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_dedcl_.png?120 |}} | \\ **Oxidation State:** Mn(II) \\ **Spin Multiplicity:** 6 | |
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| | **ATOM TYPE** | **R<sub>i</sub> / Å** | **ε<sub>i</sub> / kcal mol<sup>-1</sup>** | **REFERENCE** | | | **ATOM TYPE** | **R<sub>i</sub> / Å** | **ε<sub>i</sub> / kcal mol<sup>-1</sup>** | **REFERENCE** | | ||
| | M1 | 1.4544 | 0.03 | [[http://pubs.acs.org/doi/abs/10.1021/jp054177x | [Babu, 2006]]] | | | M1 | 1.4544 | 0.03 | [[http://pubs.acs.org/doi/abs/10.1021/jp054177x | [Babu, 2006]]] | | ||
| - | | D1 | 1.6612 | 0.21 | [[http://pubs.acs.org/doi/abs/10.1021/ja00124a002 | [Cornell, 1995]]] | | + | | D1 | 1.6612 | 0.21 | |
| - | | D2 | 1.6612 | 0.21 | ::: | | + | | D2 | 1.6612 | 0.21 | |
| - | | E1 | 1.6612 | 0.21 | ::: | | + | | E1 | 1.6612 | 0.21 | |
| - | | R1 | 1.948 | 0.265 | ::: | | + | | R1 | 1.948 | 0.265 | |
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| ===== References ===== | ===== References ===== | ||
| + | ### | ||
| 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 | ||
| + | ### | ||
mm/parameters/manganese/ded_cl.1375725272.txt.gz · Last modified: 2013/08/05 18:54 by ruineves
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