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Studies of molecular dynamic simulations performed with a dimer of IN [24] demonstrated that in the first IN subunit, the catalytic core does not make direct interactions with viral DNA.
The phosphinic oxygen atoms appear to make direct interactions with Glu and Glu, and a weak interaction with Lys.
As the aminoalkyl group of IBE-667 does not make direct interactions with the LFA-1 I-domain, it is rather flexible, as judged by the weak electron density.
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RPEL3MAL retains all the equivalent residues to RPEL2MAL that make direct interaction with actin, yet its affinity for actin is an order of magnitude lower than that of either RPEL1MAL or RPEL2MAL (Guettler et al, 2008).
10.7554/eLife.02451.014 Figure 8. Structural basis of transcription inhibition by Sal: Sal makes direct interactions with the RNAP bridge-helix cap.
Alternatively, it is conceivable that H4-R36 makes direct interactions with yFACT at some point during yFACT-mediated manipulations of nucleosomes.
Finally, we selected only residues whose distances from the likely locations of bound substrates made direct interactions plausible.
The structural information shows that Sal binds within the RNAP bridge-helix cap, making direct interactions with the BH-HN, the fork loop, and the link region.
The structure shows that GE occupies the RNAP i and i+1 sites and makes direct interactions with the D2 loop, the link region, and an RNAP Asp residue and water molecule that coordinate Mg2+(I).
Sal makes direct interactions with all five residues at which substitutions conferring high-level (≥128-fold) Sal-resistance are obtained (β′ residues Arg738, Ala779, and Gly782, and β residues Asp675 and Asn677; red in Figure 8A).
In other words, the observations were sampled finely enough to make direct regulatory interactions resolvable from indirect ones; 2) our approach was centered around the target gene; we modeled the change in rate of expression of each gene separately, i.e. we assumed an un-coupled system of ODEs.
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