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. 2010 Nov 17;99(10):3420–3429. doi: 10.1016/j.bpj.2010.09.040

Figure 1.

Figure 1

Interresidue distances tracking the open (4AKE) and closed (1AKE) conformations of AK (left). NMPbind-LID (cyan/light) is the Cα-Cα distance between residues 55 (NMPbind) and 127 (LID). LID-CORE (black) is the Cα-Cα distance between residues 127 (LID) and 194 (CORE). NMPbind-CORE (brown/dark) is the Cα-Cα distance between residues 55 (NMPbind) and 169 (CORE). Results from the (a) t0-open–apo simulation, (b) t0-open–SB simulation, (c) t0-closed–apo simulation, and (d) t0-closed–SB simulation are shown. See text for the definitions of all-atom MD simulations.