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mm:parameters:manganese:ed_py2_wawa [2013/07/26 14:09] ruineves |
mm:parameters:manganese:ed_py2_wawa [2013/10/03 18:55] (current) ruineves |
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====== Manganese(II) - ED[PY2]WaWa ====== | ====== Manganese(II) - ED[PY2]WaWa ====== | ||
+ | ### | ||
+ | In Pyruvate Kinase manganese(II) mediates the allosteric communication between the phosphoenolpyruvate and fructose-1,6-bisphosphate. | ||
+ | Crystal structures suggest that manganese(II) bonds to aspartate, glutamate and the oxygen from a carbonyl and carboxylate groups from a pyruvate ligand. | ||
+ | A water molecule is referred as participating in the octahedral coordination of manganese(II). | ||
+ | ### | ||
- | + | | **COORDINATION SPHERE** || | |
- | + | | {{ :mm:parameters:manganese:non-parameterized_edpy2ww_.png?120 |}} | \\ **Oxidation State:** Mn(II) \\ **Spin Multiplicity:** 6 | | |
- | | **Coordination Sphere** | **Oxidation State:** Mn(II) \\ **Spin Multiplicity:** 6 | | + | |
- | | {{ :mm:parameters:manganese:non-parameterized_edpy2ww_.png?200 |}} | {{ :mm:parameters:manganese:octahedral_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.)) | | + | |
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| W1 | 1.7683 | 0.152 | | | W1 | 1.7683 | 0.152 | | ||
| W2 | 1.7683 | 0.152 | | | W2 | 1.7683 | 0.152 | | ||
- | | 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 ===== | ||
+ | ### | ||
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 | ||
+ | ### |