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Based on the recent structural reconstruction of coatomer on membrane, four sites in coatomer are predicted to contact the underlying membrane (Dodonova et al., 2015).
In addition, we noted that Arg161 upstream Asp156 and Tyr121 downstream His127 are predicted to contact with residues in this interfacing region, suggesting that these interactions might contribute to functional positioning of residues Asp156 and His127 as parts of the active centre (Fig. 7B).
However, none of the residues mutated in act1-112 (rendered in red) are predicted to contact myosin in this model.
Protein sequence alignment of human BRD4(1) to human BRDT(1) reveals 81% identity and 89% similarity, including all surface residues predicted to contact -JQ1.
We therefore pursued a structure-guided approach for reprogramming serine recombinase specificity by randomizing only those residues predicted to contact DNA.
In addition, the distribution of VWS/PPS mutations in the DNA-binding domain was skewed with residues that were predicted to contact DNA being mutated more commonly.
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The crystal structure of EcGK revealed 19 functionally important amino acids [24] that are predicted to make contact with glycerol, ADP and Mg2+ ions.
In contrast, other amino acid positions predicted to form contact sites in the ligand binding pocket show marked divergence within the zebrafish receptor family.
The CAAS in LA (76L) is proximal to the identified positively selected site 77 S. Using InterMap3 D [ 43], the two sites are predicted to spatially contact with each other, and have probably coevolved during evolution.
As shown in Figure 6, at both the A2AR and A3R, the N substituent of the MRS5543 trans isomer was directed toward the outside of the cavity, and it was predicted to make contact with residues of EL2.
In addition, two residues in this motif are predicted to make contacts important for stabilization of the structure: L95 makes several inter-helical hydrophobic contacts (see below) and the R94 forms a salt bridge with D39.
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