====== Copper(II)/Zinc(II) - HHH[Cu]H[Zn]HHD ======
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The metal center of Cu, Zn Superoxide Dismutase is hereby presented, in which the zinc atom is bonded to 3 histidines, and 1 aspartate (monodentate) and the copper atom to 4 histidines. Validation for this metal centre in the protein environment is additionally provided.
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| **COORDINATION SPHERE** ||
| {{ :mm:parameters:copper_zinc:SOD.png?250 |}} | \\ **Oxidation state:** Cu(II) / Zn(II) \\ **Spin multiplicity:** 1 |
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===== Structure chosen to parameterize =====
| **TEST PROTEIN** ||
| //Protein// | Cu, Zn Superoxide Dismutase |
| //PDB Code// | 1CBJ |
| //Crystallographic Resolution// | 1.65 Å |
| //Organism// | //Bos taurus// |
| [[http://www.ncbi.nlm.nih.gov/pubmed/10092461 | [Hough, 1999]]] ||
===== Parameters Determined =====
==== Atom Types ====
| **ATOM TYPE** | **NEW ATOM TYPE** | **MASS** | **STRUCTURE** |
| CU | CU | 63.546 | {{ :mm:parameters:copper_zinc:SOD_2.png?220 |}} |
| ZN | ZN | 65.409 | ::: |
| NE2 | NB | 14.0067 | ::: |
| ND1 | NB | 14.0067 | ::: |
| OD1 | OS | 15.9994 | ::: |
==== Bond Parameters ====
| **BOND** | **Kl** / **kcal mol-1 Å-2** | **l / Å** | **REFERENCE** |
| ZN-NB | 96.7 | 2.046 | [[#references | [Branco, 2006]]] |
| ZN-OS | 92.0 | 1.949 | ::: |
| CU-NB | 101.1 | 2.022 | ::: |
==== Angles Parameters ====
| **ANGLE** | **Kθ** / **kcal mol-1 rad-2** | **θ / deg** | **REFERENCE** |
| NB-CU-NB | 24.6 | 147.19 | [[#references | [Branco, 2006]]] |
| NB-ZN-NB | 44.0 | 113.53 | ::: |
| NB-ZN-OS | 21.7 | 111.75 | ::: |
===== Validation of Parameters from MD Simulations =====
==== Bond Parameters ====
The validation considering the 1CBJ SOD structure was conducted. The two chains (A and B) were considered in the validation and the brackets denotes the decoordinated residue upon reduction.
| **BOND / Å** | **l0 crystal 1CBJ:A** | **l0 crystal 1CBJ:B** | **‹l›MD ± 0.06 A** | **‹l›MD ± 0.06 B** |
| CU-NB(H44) | 2.07 | 2.00 | 2.03 | 2.04 |
| CU-NB(H46) | 2.00 | 2.17 | 2.08 | 2.07 |
| CU-NB(H61) | (3.19) | 2.20 | 2.03 | 2.03 |
| CU-NB(H118) | 2.03 | 2.19 | 2.03 | 2.03 |
| ZN-NB(H61) | 1.97 | 2.02 | 2.03 | 2.03 |
| ZN-NB(H69) | 2.03 | 2.07 | 2.05 | 2.04 |
| ZN-NB(H78) | 2.07 | 1.75 | 2.06 | 2.05 |
| ZN-OS(D81) | 1.62 | 1.84 | 1.90 | 1.92 |
==== Angle Parameters ====
| **ANGLE** | **θ0 crystal 1CBJ:A** | **θ0 crystal 1CBJ:B** | **‹θ›MD ± 5 A** | **‹θ›MD ± 5 B** |
| H44-CU-H46 | 140.9 | 138.2 | 133.0 | 133.8 |
| H44-CU-H61 | 72.5 | 86.8 | 96.6 | 97.3 |
| H44-CU-H118 | 101.1 | 93.0 | 98.7 | 98.0 |
| H46-CU-H61 | 92.5 | 97.6 | 101.2 | 101.5 |
| H46-CU-H118 | 117.6 | 99.7 | 107.5 | 106.6 |
| H61-CU-H118 | 118.5 | 153.9 | 121.6 | 121.4 |
| H61-ZN-H69 | 108.1 | 110.0 | 106.5 | 105.1 |
| H61-ZN-H78 | 110.0 | 110.2 | 106.7 | 106.3 |
| H61-ZN-A81 | 104.6 | 103.9 | 111.4 | 112.4 |
| H69-ZN-H78 | 118.9 | 117.3 | 112.8 | 112.9 |
| H69-ZN-D81 | 98.0 | 99.7 | 105.3 | 103.8 |
| H78-ZN-D81 | 115.9 | 114.5 | 113.4 | 115.5 |
===== References =====
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Branco, J.F.B.; Fernandes, P.A.; Ramos, M.J.. [[http://pubs.acs.org/doi/abs/10.1021/jp056855l | Molecular Dynamics Simulations of the Enzyme Cu, Zn Superoxide Dismutase]] . //J. Phys. Chem. B//, **2006**, 110, 16754-16762
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