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The molecular docking in this study was carried out utilizing the crystal structure of FXa (PDB ID: 1IQI).
The purpose of docking in this study is only to show the interactions of the top two most active compounds (compounds 49 and 58) with active site residues required for biological response.
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Whether you love "Star Trek" or laugh at it, your starship has come in, docking in the form of this amiable comedy that simultaneously manages to spoof these popular futuristic space adventures and replicate the very elements that have made them so durable.
Like many docks in this price range, the Sound Step does not allow users to tweak sound levels other than the volume.
Only five survive today — four as museums (in Buffalo Baton Rougee, La.; Boston and Greecee) and the John Rodgers, which is tethered to a dock in this city, about 150 miles up the coast from Acapulco.
For example, the UDP-N-acetylglucosamine enolpyruvyl transferase enzyle enzyme (MurA, PDB code: 1uae) from E. coli exists in the PDB only as apoprotein and our initial docking study with the docking program FRED software [62] showed that most drug-like molecules were unable to dock in this binding site without exhibiting severe clashes with the amino acid residues.
Therefore, in this study, a well-developed docking tool, GEMDOCK [14] [17], was utilized to perform VS on the Comprehensive Medicinal Chemistry (CMC) database for substances that could dock in this hydrophobic pocket of E proteins [5].
The three antagonists docked in this study all display species-specific activity to varying degrees.
Cladosporin was docked in this protein using Glide SP (Schrödinger, LLC) and refined using the MM/GBSA method implemented in Prime (Schrödinger, LLC).
However, a ligand docking analysis using SwissDock (Grosdidier et al., 2011) indicated that retinol can be docked in this hydrophobic pocket with favorable free energy (∼ −7 kcal/mol) and FullFitness values (Zoete et al., 2010) (∼ −2400 kcal/mol).
Such residues which come into immediate contact with the docked antagonists include the hydrophobic Phe95, Tyr295, Tyr299 and Tyr300 in addition to the positively charged Lys297, which likely play an important role in determining the orientation of bound antagonists such as those docked in this study.
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