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. 2016 Oct 19;6(10):160139. doi: 10.1098/rsob.160139

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© 2016 The Authors.

Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.

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Figure 6. — Docking poses of 1-NAA (magenta), 2,4-D (cyan), IPA (orange), ICA (green), IBA (violet) and IDA (olive). (a) The positions of 1-NAA at steps 4–7 (superimposable) show the side-chain of the ligand engaged with the niche, and its ring system perpendicular to the pocket bottom. (b) In steps 5–8 (superimposable) the orientation of 2,4-D is the same as that of IAA and 1-NAA. (c) At steps 3–7, IPA also engages the niche with the ring system perpendicular to the pocket base. The positions at these steps are superimposable. (d) In steps 3–7 (superimposable), the tail of ICA never engages the niche. (e) The tail of IBA finds the niche in steps 3–7 (superimposable), but the ring system is misoriented. (f) At step 7, the side-chain of IDA is oriented towards the pocket bottom, in a pose reminiscent of that of Trp at the same depth.