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First, we predicted an oxygen access pathway in Aerococcus viridans LOx (AvLOx) based on its crystal structure.
Site-directed mutagenesis of CYP105A1 based on its crystal structure dramatically enhanced its activity; the activity of double variants R73A/R84A and R73A/R84V was more than 100-fold higher than that of the wild type of CYP105A1.
A semi-rational design was performed for AbOPH based on its crystal structure and sequence analysis to find the key residues that affect its OPH activity.
Based on its crystal structure [2], [3], the cytochrome b subunit consists of eight intramembrane spanning domains (helixes A H).
Docking of the Histone H3 based on its crystal structure in complex with the subunit EED (PDB: 3IIW) is also indicated.
Docking of the Histone H3 based on its crystal structure in complex with the RbAp48 homologue subunit Nurf55 (PDB: 2YBA) is also indicated.
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As shown in Fig. 4A, a structural analysis of AIF based on its published crystal structure [10] suggests that the sequence corresponding to residues 562 571 in human AIF adopts a β strand structure.
Docking of Eda-peptide, both acyclic and cyclic forms with the catalytic domain of hfurin (sequence accession number = NP_002560) based on its known crystal structure (pdb file 1p8j) [60], [60] was accomplished by using autodock and modeler programs (for comparative protein structure modeling by satisfaction of spatial restraints) (http://salilab.org/modeller/).
Secondary elements were then assigned using CYP3A4 as the template for secondary structure, based on its known crystal structures and six putative SRSs were identified in the aligned sequences according to Gotoh's predicted models [ 31].
In this study, we investigated possible noncanonical interactions, potential inhibitors, and binding pockets in the main proteinase of SARS-CoV based on its recently determined crystal structure.
Based on its X-ray co-crystal structure with human DPP-IV, we identified compounds 7s and 7t which showed good in vitro activity, no CYP inhibition, and good selectivity.
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