Extended Data Fig. 2: HAB1* X-ray crystal structure analysis.
From: An orthogonalized PYR1-based CID module with reprogrammable ligand-binding specificity
(A) Alignment of the PYR1:mandipropamid:HABI ternary complex (gray), PDB ID 4WVO, with the PYR1*MANDI:mandipropamid:HABI* ternary complex (PYR1*MANDI – cyan, HABI* – orange). The two ternary complexes have an RMSD value of 1.43 Å when 457 of the 470 CA atoms are used in the superimposition. (B) The catalytic pocket of HABI* (orange) lacks sufficient electron density to support the presence of metal ions required for catalytic activity. The available density is only sufficient to support a network of water molecules (blue spheres). The tip of the PYR1*MANDI gate is shown in cyan. (C) Interaction of PYRI (left panel) or PYRI*MANDI (right panel; referred to in this panel as PYR1*) with mandipropamid in their respective ternary complexes.
