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Most hydrogen-bond and weaker C H…O interactions with inhibitors were conserved in the PR2 and PR1 complexes, except for small changes in interactions with water or disordered side chains.
It is found that both the interphase boundary position and thickness fluctuate with time and that the behavior of the disordered side of the interphase boundary differs from that of the ordered side.
This observation was consistent with local improvements in electron-density differences in regions of flexible or disordered side chains.
Finally, modeling disordered side chains in multiple conformations is surely a direction that needs to be explored in future work.
1BV1 (Gajhede et al., 1996), major birch pollen allergen, has a large forked solvent channel with multiple disordered side chains and a diffuse water network.
The 1500 cm 1 PBTTT component originates from twisted thiophene rings and disordered side groups due to PCBM intercalation in a mixed kinetic phase and thermal annealing promotes ordering of PBTTT chains from the formation of bimolecular PBTTT/PCBM crystals.
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(A ) 3CA7 shows an ordered core with disordered hydrophilic side chains on the outside and is typical of the majority of the datasets.
Three datasets exhibit disordered interior sides chains forming a molten core region.
In disordered proteins, side-chains display high degrees of flexibility and their time scales of motions (<10 8 s) are faster than most diffusion controlled binding processes (>10 7 s).
A recent study shows that the crystallization propensity can be computed from the knowledge of predicted disordered residues, side-chain entropy of predicted exposed residues and the amount of Phe and predicted buried Gly in the input sequence (Price et al., 2009).
The grey curve is the normalized Kratky plot calculated from the theoretical SAXS profile of an ensemble of three closed state conformers (to account for the flexibility of the disordered N-terminal side and C-terminal extension).
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com