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They consist of the substrate\u2010binding domain (SBD) that binds client substrates, and the nucleotide\u2010binding domain (NBD), whose cycles of nucleotide hydrolysis and exchange underpin the activity of the chaperone. To characterize the structure\u2013function relationships that link the binding state of the NBD to its conformational behavior, we analyzed the dynamics of the NBD of the Hsp70 chaperone from <jats:italic>Bos taurus<\/jats:italic> (PDB 3C7N:B) by all\u2010atom canonical molecular dynamics simulations. It was found that essential motions within the NBD fall into three major classes: the mutual class, reflecting tendencies common to all binding states, and the ADP\u2010 and ATP\u2010unique classes, which reflect conformational trends that are unique to either the ADP\u2010 or ATP\u2010bound states, respectively. \u201cMutual\u201d class motions generally describe \u201cin\u2010plane\u201d and\/or \u201cout\u2010of\u2010plane\u201d (scissor\u2010like) rotation of the subdomains within the NBD. This result is consistent with experimental nuclear magnetic resonance data on the NBD. The \u201cunique\u201d class motions target specific regions on the NBD, usually surface loops or sites involved in nucleotide binding and are, therefore, expected to be involved in allostery and signal transmission. For all classes, and especially for those of the \u201cunique\u201d type, regions of enhanced mobility can be identified; these are termed \u201chot spots,\u201d and their locations generally parallel those found by NMR spectroscopy. The presence of magnesium and potassium cations in the nucleotide\u2010binding pocket was also found to influence the dynamics of the NBD significantly. Proteins 2015; 83:282\u2013299. \u00a9 2014 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/prot.24731","type":"journal-article","created":{"date-parts":[[2014,11,20]],"date-time":"2014-11-20T23:44:17Z","timestamp":1416527057000},"page":"282-299","source":"Crossref","is-referenced-by-count":4,"title":["Common functionally important motions of the nucleotide\u2010binding domain of <scp>H<\/scp>sp70"],"prefix":"10.1002","volume":"83","author":[{"given":"Ewa I.","family":"Go\u0142a\u015b","sequence":"first","affiliation":[{"name":"Faculty of Chemistry, University of Gda\u0144sk 80\u2010308 Gda\u0144sk Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cezary","family":"Czaplewski","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, University of Gda\u0144sk 80\u2010308 Gda\u0144sk Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Harold A.","family":"Scheraga","sequence":"additional","affiliation":[{"name":"Baker Laboratory 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