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Molecular docking simulations were carried out and these studies suggested a different binding orientation inside the CDK2 binding pocket for these analogues compared to flavopiridol.
Molecular modeling study, including fitting to a 3D-pharmacophore model, docking into cyclin dependant kinase2 (CDK2) active site and binding energy calculations were carried out and these studies suggested the same binding orientation inside the CDK2 binding pocket for these analogs compared to ATP.
The drug binding pocket for these compounds consists of an internal loop of 16S rRNA helix 44 – the decoding A-site of the ribosome [9].
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All residues forming the walls of the binding pocket for the Phe substrate in 1AMU_A as well as residues that bind the adenosine monophosphate AMP moiety were identified.
A 10 Å sphere around the centre of the binding pocket was defined as binding pocket for the docking runs.
A 10 Å sphere around the centre of the active site was defined as the binding pocket for the docking runs.
The overall P450 folding conformations are well conserved, and the open access binding pocket for the large macrolide oligomycin C was observed above the distal side of heme.
A prominent feature of cyclin K is an additional helix (H4a) in the first cyclin box that obstructs the binding pocket for the cell-cycle inhibitor p27Kip1.
We found that the brightest readouts are attained when a specific binding pocket for the fluorophore is present on the analyte.
Alanine scanning of the active-site residues shows that both the catalytic lysine and the residues around the binding pocket for the substrate naphthyl group make critical contributions to catalysis.
The two independent domains interact with each other across a large interface that creates the binding pocket for the metal ligand.
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