Wide-open flaps are key to urease activity.
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ABSTRACT:
SUBMITTER: Roberts BP
PROVIDER: S-EPMC3384008 | biostudies-literature | 2012 Jun
REPOSITORIES: biostudies-literature
Publications
Wide-open flaps are key to urease activity.
Roberts Benjamin P BP Miller Bill R BR Roitberg Adrian E AE Merz Kenneth M KM
Journal of the American Chemical Society 20120611 24
Substrate ingress and product egress from the active site of urease is tightly controlled by an active-site flap. Molecular dynamics simulations of urease have revealed a previously unobserved wide-open flap state that, unlike the well-characterized closed and open states, allows ready access to the metal cluster in the active site. This state is easily reached from the open state via low free energy barriers. Additionally, we have found that even when the flap is closed, a region of the binding ...[more]
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