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Figure 9
Predicted electron/hole-transfer (EHT) pathways for Cluster 1 (a) and Cluster 2 (b) of ClCPO, generated computationally using eMap 2.0. For CAQ, the experimentally determined coordinates from the CAQ–ClCPO crystal structure were used, whereas the coordinates of 4CH, 35D, 2HY and PCB29 were derived from docking simulations. Chains A of all structures were superposed using the PyMOL super function (r.m.s.d. 0.186–0.238 Å). Haem cofactors, ligands and residues predicted to participate in EHT are shown as sticks. (c) Superposition of predicted EHT pathways. A single representative haem cofactor and all five ligands are shown as sticks. Residues participating in EHT are depicted schematically at their centre-of-mass coordinates (ovals, aromatic residues; rectangles, non-aromatic residues). Colours correspond to the ligand-bound structures shown in (a) and (b). The three highest ranked predicted pathways per structure are shown; all ten predicted pathways per structure are provided in Supplementary Table S4. 4CH, 4-chlorocatechol; 35D, 3,5-dichlorocatechol; CAQ, catechol; 2HY, dihydroxyphenyl; PCB, PCB29 (1,2,4-trichloro-5-phenylbenzene).

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 82| Part 11| November 2026|
https://doi.org/10.1107/S2059798326009848