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Docking simulation was performed to insert compounds 3d (1- 5- 5-chloro-2-hydroxyphenyl -3- p-tolyl -4,5-dihydro-1H-pyrazol-1-yl)ethanone) and 3m (1- 5- 5-chloro-2-hydroxyphenyl -3- p-tolyl -4,5-dihydro-1H-pyrazol-1-ylrazol-1- 5- 5-chloro-2-hydroxyphenyl -3- p-tolyl -4,5-dihydro-1H-pyrazol-1-yl probable binding model, respectively.
The user can type compounds into the text-field of the biochemical equation using common names like "L-Citrulline", "Citrulline" or "Citrullin" and can insert compounds found on a comprehensive list of compounds.
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Docking simulation was performed to insert compound 6n into the crystal structure of tubulin to determine the probable binding model.
Docking simulation was performed to insert compound 10 into the EGFR TK active site to determine the probable binding model.
Docking simulation was performed to insert compound 5a into the crystal structure of CDK2 at active site to determine the probable binding model.
Docking simulation was performed to insert compound 10c into the crystal structure of tubulin at colchicine binding site to determine the probable binding model.
Docking simulation was performed to insert compound 5r into the crystal structure of S. aureus Tyrosyl-tRNA synthetase active site to determine the probable binding model.
We discuss the coordination environment around the A+ ions for these inserted compounds.
In biochemistry the term labelling or tagging refers to a biotechnological inserted compound in order to alter the characteristics of a target molecule.
Accordingly, our structures reveal that most of the compounds insert a bulky feature in this region of the LBP and exhibit a marked subtype-dependent activity as illustrated by ferutinine and BBP.
In the docked models, both compounds insert the ω-9 end into the cavity, form extensive contacts with the protein surface, and position their carboxy termini adjacent to a positively charged arginine side chain (R53 or R61, dependent on the model, Figure 3A,B, Figure 2 figure supplement 2D F, Figure 3 figure supplement 1A).
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