4/13/2023 0 Comments Banner cellular cdr![]() By advancing the repertoire of cutting-edge simulation techniques, for the first time we achieve a complete description of conformations, thermodynamics, and kinetics of the whole binding paratope in solution. We demonstrate that crystal packing effects can distort the paratope state and thus, result in misleading X-ray structures. They interconvert into each other in the micro-to-millisecond timescale by correlated loop and interdomain rearrangements. ![]() ![]() These paratope states are defined by a characteristic combination of CDR loop conformations and interdomain orientations. We show that antibodies exist as ensembles of paratope states. In contrast to the prevalent static view of the binding interface, we demonstrate a dynamic perspective not only of the paratope, but of whole Fvs and Fabs. ![]()
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