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Molecular docking results showed that most of these compounds bind in the binding site of BCRP at the interface between the membrane and outer environment.
We, therefore, solved the structure in the presence of an alternative cryoprotectant, paratone-N, which does not bind in the binding pocket of the protein.
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The TTR∶15 and TTR∶11 crystal structure reveals that 15 binds to the hormone binding pocket in the reverse binding mode and 11 bind in the forward binding mode with an orientation similar to the one obtained through the Goldscore algorithm.
These results indicate that the CYP3A4 binding pocket is large enough to accommodate up to four CBZ molecules and that the A370V and I369F mutations considerably affect the mobility of CBZ molecules bound in the binding pocket.
A C-terminal α-helical extension serves as a lid to trap a peptide bound in the binding cleft, thereby providing a mechanism for maintaining long-lived complexes [ 21].
We suggest that the D1 agonists bind deeper in the binding site, which may be a consequence of interactions with Ser1073.36.
However, three fragment hits were also found to bind in the ATP binding site, and a further two fragments bound in an induced pocket located between the ATP and bicarbonate binding sites.
Sulfated low molecular weight lignins (LMWLs) have been found to bind in the heparin binding sites of coagulation proteinases.
The former mimic the substrate and are supposed to bind in the substrate binding site (SUB), a narrow hydrophobic tunnel [19].
The Akt inhibitor X is a N-substituted phenoxazine that inhibits the activity of Akt even in the absence of its pleckstrin homology domain and it has been suggested that it may bind in the ATP binding site [17].
Many small molecules bind in the T4 binding pocket of TTR and prevent its aggregation and amyloidogenesis cascade by stabilizing the native tetramer [ 27– 29].
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