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. Author manuscript; available in PMC: 2019 Nov 16.
Published in final edited form as: ACS Chem Biol. 2018 Nov 8;13(11):3142–3152. doi: 10.1021/acschembio.8b00712

Figure 2.

Figure 2.

MKT-077 partially prevents ATP-driven conformational transitions in Hsp70’s NBD. MD simulations were performed for Hsp70’s NBD (3C7N; see text). Nucleotide-dependent motions are shown. Binding to ATP favors collapse of the MKT-077 binding pocket, especially mediated by loop222 (yellow), loop199 (purple) and loop 147 (blue) and initiated by changes in loop 12 (red).