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The trajectories were not greatly different from the modelled structure, with only minor movements of the Cα of the protein observed.
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Numerical determination and variation of tortuosity by closing structure windows provided a possibility to match the pressure drop calculated in modelled structures with experimental literature data.
Based on the modelled structure in combination with an alignment of other acariform 12S-rRNAs, the greatest sequence conservation was found in the loop region of stem-loops 21 and 27 and the region between stem-loops 48 and 50.
Sequence alignment and structural superimposition of a modelled structure of DUF1572 (UniProt: Q5L211_GEOKA) with YfiT from Bacillus subtilis (PDB ID: 1RXQ [ 35]) as template, reveals the conservation of histidine residues that can potentially coordinate a metal-ion (Fig. 5a).
As expected, the modelled structure is roughly similar than the template, with the six helices typical of the OBP family in equivalent positions and with a similar predicted folding.
The modelled structure of the Bgl1 predicts the 8 barrel type structure with deep and narrow active site, whereas, Bgl3 shows the 8 barrel and 6 sandwich structure with shallow and open active site.
In this paper, we explore the interaction between Nse3 and Nse4 and we identify a conserved hydrophobic pocket on the modelled structure of yeast Nse3 which mediates the interaction with Nse4.
The modelled structure of DdRACK1 features the seven β-propeller architecture with each propeller blade arranged in sequential order and made up of four-stranded antiparallel β-sheets.
When the modelled structure of mortalin was subjected to in silico docking with Bcl-2 and Bcl-xL proteins, based on the experimental data and predicted functional residues, mortalin was able to form complexes with Bcl-2 and Bcl-xL.
The solvent accessibilities of the amino acid residues in a 3D modelled structure were calculated using a modification of the Shrake and Rupley method, with a water molecule represented by a 1.4 Å radius sphere.
The stereochemical quality of the modelled structure was analysed using procheck [36].
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