====== Iron(III) - CC[C]2 ======
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Desulforedoxin is a mononuclear iron tetrahedral metal center coordinated with two directly linked cysteines and and two cysteines that are not linked.
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| **COORDINATION SPHERE** ||
| {{ :mm:parameters:iron:cc[c]2_non-parameterized.png?120|}} | \\ **Oxidation State:** Fe(III) \\ **Spin Multiplicity:** 6 |
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===== Structure chosen to parameterize =====
| **TEST PROTEIN** ||
| //Protein// | Desulforedoxin |
| //PDB Code// | 1DXG |
| //Crystallographic Resolution// | 1.80 Å |
| //Organism// | Desulfovibrio gigas |
| [[http://www.sciencedirect.com/science/article/pii/S0022283685704652 | [Archer, 1995]]] ||
===== Parameters Determined =====
==== Atom Types ====
| **ATOM TYPE** | **NEW ATOM TYPE** | **MASS** | **STRUCTURE** |
| FE | FE | 55.845 | {{ :mm:parameters:iron:cc[c]2_parameterized.png?120|}} |
| SG | SF | 32.065 | ::: |
| SG | SM | 32.065 | ::: |
==== Bond Parameters ====
| **BOND** | **Kl** / **kcal mol-1 Å-2** | **l / Å** | **REFERENCE** |
| FE-SF | 84.30 | 2.3100 | [[#references | [Carvalho, 2013]]] |
| FE-SM | 74.1 | 2.3 | ::: |
| CT-SF | 237.00 | 1.8100 |
| SM-CT | 227.00 | 1.8100 |
==== Angle Parameters ====
| **ANGLE** | **Kθ** / **kcal mol-1 rad-2** | **θ / deg** | **REFERENCE** |
| SF-FE-SM | 58.4 | 110.0 | [[#references | [Carvalho, 2013]]] |
| FE-SF-CT | 68.5 | 102.0 | ::: |
| FE-SM-CT | 57.3 | 107.0 | ::: |
| SM-FE-SM | 58.4 | 110.0 | ::: |
| SF-FE-SF | 33.2 | 110.0 | ::: |
| SF-CT-H1 | 50.00 | 109.5000 |
| SF-FE-SF | 33.15 | 109.8650 | ::: |
| CT-CT-SF | 50.00 | 108.6000 |
| SM-CT-H1 | 50.00 | 109.5000 |
| CT-SM-CT | 62.00 | 98.9000 |
| CT-CT-SM | 50.00 | 114.7000 |
==== Van der Waals Parameters ====
| **ATOM TYPE** | **Ri / Å** | **εi / kcal mol-1** | **REFERENCE** |
| FE | 2.6500 | 0.0450 | [[#references | [Giammona, 1984]]] |
| SF | 2.0000 | 0.2500 | [[http://pubs.acs.org/doi/abs/10.1021/ja00124a002 | [Cornell, 1995]]] |
| SM | 2.0000 | 0.2500 | ::: |
===== Downloads =====
| //Parameter File// | {{mm:parameters:iron:cc_c_2-frcmod.zip| .frcmod}} |
| //Coordination Sphere Charges// | {{mm:parameters:iron:cc_c_2_fe-iii.zip| .off}} |
| //Desulforedoxin’s PDB File (1DXG.pdb)\ LEAPRC file// | {{mm:parameters:iron:desulforedoxin.zip| .pdb, leaprc}} |
===== References =====
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A.T.P. Carvalho, A.F.S. Teixeira, MJ.Ramos. [[http://onlinelibrary.wiley.com/doi/10.1002/jcc.23287/abstract;jsessionid=415EECAA000727C4BCBA82544438C428.d03t02 | Parameters for Molecular Dynamics Simulations of Iron-Sulfur Proteins]]. //J. Comput. Chem.//, **2013**, 34, 1540-1548
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D. A. Giammona, //Ph.D. Thesis//; University of California: Davis, **1984**
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