PSEUDYANA for NMR structure calculation of paramagnetic metalloproteins using torsion angle molecular dynamics |
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| Authors: | Lucia Banci Ivano Bertini Mauro Andrea Cremonini Giovanni Gori-Savellini Claudio Luchinat Kurt Wüthrich Peter Güntert |
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| Institution: | (1) Department of Chemistry, University of Florence, Via G. Capponi 7, I-50121 Florence, Italy;(2) Food Science and Technology Laboratory, University of Bologna, Via Ravennate 1020, I-47023 Cesena, Italy;(3) Department of Soil Science and Plant Nutrition, University of Florence, P.le delle Cascine 28, I-50144 Florence, Italy;(4) Institut für Molekularbiologie und Biophysik, Eidgenössische Technische Hochschule-Hönggerberg, CH-8093 Zürich, Switzerland |
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| Abstract: | The program DYANA, for calculation of solution structures of biomolecules with an algorithm based on simulated annealing by torsion angle dynamics, has been supplemented with a new routine, PSEUDYANA, that enables efficient use of pseudocontact shifts as additional constraints in structure calculations of paramagnetic metalloproteins. PSEUDYANA can determine the location of the metal ion inside the protein frame and allows to define a single tensor of magnetic susceptibility from a family of conformers. As an illustration, a PSEUDYANA structure calculation is provided for a metal-undecapeptide complex, where simulated pseudocontact shifts but no NOE restraints are used as conformational constraints. |
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| Keywords: | paramagnetic metalloproteins pseudocontact shifts solution structures structure refinement |
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