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Desirable properties include: a di-nuclear metal binding site which provides ligands for bivalent metals, a hydrophobic pocket at the dimer interface which can bind a photosensitive porphyrin and presence of tyrosine residues proximal to the bound cofactors, which can be utilised as efficient electron-tunnelling intermediates.
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Our studies suggest that the harmful activities of the PLA2s present in the venom of B. jararacussu are neutralized by the combinatorial treatment with both antivenom sera through their complementary binding sites, which provides a wide coverage on the PLA2s.
In this protein, it is known that the peptide region in the C-terminal half constitutes the outer walls of the substrate-binding cleft of the active site, which provides specific interactions that are critical to the selectivity of substrates and to the mechanism of molecular recognition by the enzyme [52].
We further identify key residues involved in proton binding and regulating peptide affinity within the binding site, which combined with the structural data provide a more detailed structural model for peptide transport within the POT family.
The data therefore provide a model of the agonist binding site, which can be used for further structure−activity studies and rational drug design.
In addition to predictive power, MD simulations of multiple RT mutants are providing fundamental insight into the dynamics of the allosteric NNRTI binding site which is useful for the design of future inhibitors.
Any binding site which had a p < 0.01 was annotated as a potential miRNA binding site.
In the case of CA IX inhibition, CA II along with other isoforms of CA provide off-target binding sites which is undesirable for cancer treatment.
Pseudogenes provide a novel tier of gene regulation through the generation of endogenous silencing RNA or miRNA binding sites, which act as decoys for miRNAs [ 69].
The sequence of this binding site does not resemble any known ATP binding sites, which have much higher binding affinities.
Overall, these results show that D44 and E116 residues are important for the catalytic activity of Cj-RNase III by providing a metal-binding site, which is recognized by Mg2+ and Mn2+.
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