By Pietro Cozzini, Glen E Kellogg, David E Thurston, Stefano Lorenzetti, Laura Narciso, Martin Safo, Javier Luque, Xavier Barril, Francesca Spyrakis, Ruben Abagyan, Wayne B Bosma, Michael Appell, Yan Zhang, Chris Arnatt, Chiara Dall'Asta, Andrea Faccini, Gia
Content material: Preface; creation; Nuclear receptors: connecting human future health to the surroundings; Structural elements, professionals and cons of structural information as a base for computational investigations; Protein constitution Prediction and research with Constraint good judgment Programming; Molecular Dynamics: a device to appreciate Nuclear Receptors; Docking, screening and selectivity prediction for small molecule nuclear receptor modulators; Quantum chemical experiences of estrogenic pollutants; Fluorescent rats to check computational reports; Homology modeling reviews of a Nuclear G-protein Coupled Receptor GPER; From computational simulations on NR to chemosensors for nutrition safeguard
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61 Interestingly, this residue does not interact with either co-activators or ligand, yet its mutation can inhibit co-activator/co-repressor binding and differentially affect the receptor’s binding affinity for the hormone. The simulations indicate that the mutations indirectly displace the ligand from the binding pocket, with a secondary effect of allowing water penetration to destabilize further the ligand’s binding. Two mutations (to Arg and Lys) allow the formation of a salt bridge between H12 and the LBD, which blocks recruitment by stabilizing H12.
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