Extended Data Figure 8: Surface charge distribution and docking of the HMBD to S. sonnei ZntA.
From: Structure and mechanism of Zn2+-transporting P-type ATPases
a, Four views of the overall structure of E2–AlF4−. The view to the left is equivalent to that in Fig. 1a. The charge distribution complies with the positive-inside rule for membrane proteins54. The putative ion entry funnel is indicated with a black arrow. b–d, Docking of the HMBD to S. sonnei ZntA. The apo-HMBD of E. coli ZntA (PDB ID, 1MWY13) docks to the entry site region of S. sonnei ZntA using electrostatic complementation and van der Waals interactions, as predicted by the ClusPro 2.0 server36 (b). Equivalent view to that in a of S. sonnei ZntA without the HMBD (c). View of the isolated HMBD, rotated 180° relative to a to show the surface complementary to S. sonnei ZntA (d). The ion-binding cysteine residues C15 and C18 are highlighted.
