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This protocol was based on a combined analysis of the deduced amino acid sequences and structural homology models obtained using the crystal structures of related enzymes as templates.
A 3D structural model of medaka AChE was built by using the crystal structures of H. sapiens BChE (pdb code 1p0i), T. californica AChE (pdb code 1ea5) and D. melanogaster AChE (pdb code 1dx4) as structural templates.
Here, a series of monocationic compounds was designed on the basis of docking experiments using the crystal structures of 1a,b bound to nNOS.
The potential fatal adverse effects viz ulcerogenecity and cardiotoxicity were determined by C-Docker using the crystal structures of COX-1 in complex with celecoxib (3KK6:2.75 Å) and hERG_IFD_S-terfenadine_model_1 [Homology model (HM ] (Table 1) which were chosen from the PDB and Schrodinger website respectively.
Homology models of the bifunctional P. falciparum dihydropterin pyrophosphokinase dihydropteroate synthase (PPPK DHPS) enzyme as well as the separate domains complete with bound substrates were constructed using the crystal structures of Saccharomyces cerevisiae (PPPK DHPS), Mycobacterium tuberculosis (DHPS), Bacillus anthracis (DHPS), and Escherichia coli (PPPK) as templates.
Additionally, using the crystal structures of both domains, we modeled the catalytic reaction core in complex with DNA and a quinolone.
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In the structural model of NcLPMO9C built using the crystal structure of NcLPMO9D (PDB 4EIR [ 44]), three asparagine residues exposed at the surface of NcLPMO9C were suggested to be involved in the interaction with oligosaccharides, constituting the +2 subsite [ 30].
A three-dimensional structural model of ANTR1 was constructed using the crystal structure of glycerol 3-phosphate/phosphate antiporter from E. coli as a template.
Robetta successfully created 5 potential structural models of the VACV G8R protein using the crystal structure of yeast PCNA (PDB 1SXJ) [53] as a template.
The photography was generated by Pmol software using the crystal structure's PDB file of FadR protein (PDB: 1E2X).
Using the crystal structure of the yeast proteasome, we modeled the structure of the human proteasome in complex with 1.
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