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. 2005 Feb 23;33(4):1154–1161. doi: 10.1093/nar/gki249

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© The Author 2005. Published by Oxford University Press. All rights reserved

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Surface electrostatic potential maps of ψBP. The atomic charge and radii are those from the AMBER94 molecular mechanical force field. The color scheme used in this map is the same as in Figure 3. The calculation was performed using the hybrid nonlinear PBE approach as described in the Methods. (a) The surface electrostatic potential map of the minor groove, (b) the surface electrostatic potential map of the major groove and (c) the surface electrostatic potential map of the branch site region combined with a ball-and-stick structure of the molecule. The yellow region within the major groove of ψBP suggests a region of significant electronegative potential surrounding the 2′-OH of the branch site nucleophile.