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CTN06 is found to bind to the pocket of the ATP binding site with a binding energy of −11 kcal/mol.
The NMR titration data for both ZF2 and ZF3 indicate that VAImin RNA binds two zinc finger domains at saturation through a primary binding site with a relatively high affinity and a secondary binding site with a lower affinity.
In this Figure, we observe first that, as expected, there is a significant correlation between the exposure and the fraction of carbon atoms of the binding site, with a coefficient of −0.4 and a p-value lower than 10−4.
The structures reveal a nucleotide binding domain comprising a five-blade β propeller, binding determinants of the substrate and the active site, and an unusual calcium binding site with a potential regulatory function.
As for the histone binding protein (which will not be named explicitly for confidentiality reasons), it is involved in DNA replication and has a rather flat and large binding site, with a solvent accessible area of 1868 Å2, compared to the surface of the entire protein, 8306 Å2.
All docking programs follow the same general scheme consisting of two main steps: first, the program generates a large set of poses by exploring multiple conformations of the ligand into the binding site, with a rough evaluation to reject the most unrealistic ones, and second, the retained poses are more finely evaluated and ranked using a scoring function.
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TBBPA and TBBPS bind at the 8-anilinonaphthalene-1-sulfonate (ANS) binding site with an association constant of 1.09 × 104 M−1 and 2.41 × 104 M−1 at 298 K, respectively.
Trp binds to albumin at a single high-affinity binding site with an association constant of 4.4×10−4 M, a 1 1 molar ratio and in competition with NEFA [ 101].
The pyrazolo-benzimidazole core is deeply buried in the Chk1 binding site with an excellent overall shape complementarity fit.
The analysis of the KANNAN_TP53_UP gene signature indicated P53 as the most significantly enriched binding site with an E-score close to 4.
The conservative substitution of glutamate residue (Glu 95), involved in the binding site, with an aspartate residue in the DUF family, may affect the binding affinity or rate of the reaction.
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