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Figure 1
Hot-spot identification for HIV-1 RT–rilpivirine (figures drawn using PyMOL; DeLano, 2006BB17). (a) The RT–rilpivirine structure with p66 subdomains colored and labeled and the p51 subunit colored cyan. Rilpivirine is depicted at the NNRTI-binding pocket. (b) Results of an X-ray crystallographic fragment-screening campaign on RT–rilpivirine crystals not including 4-bromopyrazole (Bauman, Patel, Dharia et al., 2013BB7). Compounds located are depicted as purple spheres and the sites relevant to this study are labeled. (c) Locations of 4-bromopyrazole are shown as light pink spheres. The locations corresponding to compound-binding hot spots identified in the screening of 775 compounds are labeled. (d) Locations of 4-iodopyrazole are shown as yellow spheres. The positions where the I atoms are present based on anomalous signal are shown as purple spheres. (e) The sites where iodopyrazine (pink spheres) and 5-bromopyrimidine (green spheres) bound are depicted with labels for the previously identified hot spots.

IUCrJ
Volume 3| Part 1| January 2016| Pages 51-60
ISSN: 2052-2525
doi:10.1107/S2052252515021259