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BP: Fachverband Biologische Physik

BP 12: Poster II

BP 12.29: Poster

Dienstag, 2. April 2019, 14:00–16:00, Poster B2

Binding properties of SIM/SUMO complexes — •Alexander Kötter and Andreas Heuer — Institut für Physikalische Chemie, WWU Münster

The interaction between the small ubiquitin related modifier (SUMO) and different sumo interacting motifs (SIMs) has been the subject of a number of studies in the past few years(e.g., [1]). We investigate complexes formed by the SUMO protein and SIMs by means of atomistic molecular dynamics simulations. We calculate the standard binding free energies for a number of SIMs and find that their relative order agrees well with experiments[1]. We quantify the importance of acidic residues in the neighborhood of the SIMs for the binding and measure the contribution of single residues in the SIM to the interaction energy. Furthermore we find, that, in general, two binding modes exists for the considered SIMs. Their relative importance however varies strongly. [1] Xu et al. Nat. Comm. 5