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For this purpose, information was mined from B\u2010factors and ligand\u2010induced residue displacements in multiple crystal structures, minimizing experimental error and noise. With this approach, the mechanism of action of non\u2010nucleoside reverse transcriptase inhibitors (NNRTIs) as an inseparable combination of distortion of protein dynamics and conformational changes of HIV\u20101 reverse transcriptase was corroborated (a combination of the previously proposed \u201cmolecular arthritis\u201d and \u201cdistorted site\u201d mechanisms). The second approach presented here uses \u201cconsensus structures\u201d to map common binding features that are present in a set of structures of NNRTI\u2010bound HIV\u20101 reverse transcriptase. Consensus structures are based on different levels of structural overlap of multiple crystal structures and are used to analyze protein\u2013ligand interactions. The structures are shown to yield information about conserved hydrogen bonding interactions as well as binding\u2010pocket flexibility, shape, and volume. From the consensus structures, a common wild type NNRTI binding pocket emerges. Furthermore, we were able to identify a conserved backbone hydrogen bond acceptor at P236 and a novel hydrophobic subpocket, which are not yet utilized by current drugs. Our methods introduced here reinterpret the atom information and make use of the data variability by using multiple structures, complementing classical 3D structural information of single structures.<\/jats:p>","DOI":"10.1002\/pro.350","type":"journal-article","created":{"date-parts":[[2010,1,29]],"date-time":"2010-01-29T21:03:20Z","timestamp":1264799000000},"page":"742-752","source":"Crossref","is-referenced-by-count":16,"title":["Mining protein dynamics from sets of crystal structures using \u201cconsensus structures\u201d"],"prefix":"10.1002","volume":"19","author":[{"given":"Gerard J. 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