 | Acta Crystallographica Section D Acta Crystallographica Section D BIOLOGICAL CRYSTALLOGRAPHY |
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![[Figure 8]](mn5072fig8mag.jpg)
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Figure 8
ABTS diffusion by PELE in the vicinity of the haem propionates. (a, b) Interaction energy versus distance between the haem CHA and the ABTS mass centre (a) and between protonated Gluh35 CG and Asph179 CD (b) during substrate diffusion at the haem-propionate region of C. subvermispora extralong MnP6 (blue) and its in silico shortened-tail form (red), with the haem–ABTS electron-coupling constants at the most favourable positions indicated (circles). Diffusion simulations were performed with PELE (Borrelli et al., 2005  ), fixing a 20 Å cutoff distance between the haem CHA atom and the ABTS centre of mass. (c, d) Detail of the ABTS location and the positions of Glu35, Glu39 and Asp179 in two snapshots from the above substrate diffusion on the extralong MnP6 (c) and the shortened-tail form (d). Residues are shown as CPK-coloured sticks, with ABTS also shown with semitransparent van der Waals spheres. Distances between Dh179 and Eh35, and between ABTS and the most internal propionate of heme are indicated. |
![[Figure 8]](mn5072fig8.jpg)
| BIOLOGICAL CRYSTALLOGRAPHY |
ISSN: 1399-0047
