期刊
CHEMISTRY & BIODIVERSITY
卷 9, 期 8, 页码 1425-1435出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cbdv.201200176
关键词
Methylamine utilization gene protein; Carbon monoxide pathways; Molecular-dynamics calculations; Methylamine dehydrogenase; Metalloproteins
In this work, by applying a non-deterministic, randomly-oriented minimal force to the dissociated CO ligand of the MauG-CO system, the molecular-dynamics (MD) behavior of this system could be quickly unraveled. It turned out that CO has no marked directional egress from the high-spin c-heme iron distal pocket. Rather, CO is able to exploit all interstices created during the protein fluctuations. Nonetheless, no steady route toward the surrounding solvent was ever observed: CO jumped first into other binding pockets before being able to escape the protein. In a few cases, on hitting the surrounding H2O molecules, CO was observed to reverse direction, re-entering the protein. A contention that conformational inversion of the P107 ring provides a gate to the iron ion is not supported by the present simulations.
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