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![[Figure 7]](lp5065fig7mag.jpg)
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Figure 7
The MD–MX procedure yields a multi-conformer model of Lys213. (a) Initial MD-revised model (Ri) coordinates (magenta), 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green, negative in red, 3σ isosurface). (b) Final MD-revised model (Rf) coordinates (green), 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green, negative in red, 3σ isosurface) from refinement against the high-resolution data: the A conformation is at 46% occupancy, the B conformation at 54% occupancy and water 56 in chain S at 100% occupancy. (c) Coordinates from ensemble refinement model (E; blue), 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green, negative in red, 3σ isosurface). (d) Coordinates from the ensemble snapshot from MD simulation (turquoise): the ensemble snapshot suggests a clear multi-conformer state defined by a peptide flip. |
![[Figure 7]](lp5065fig7.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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