Wide-Open Flaps Are Key to Urease Activity.
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...
| Publicado en: | Journal of the American Chemical Society Vol. 134; no. 24; pp. 9934 - 9938 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
6/20/2012
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=77388245&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 77388245 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 6/20/2012 vid: 134 iid: 24 pid: 997 pub: American Chemical Society artinfo: ui: 77388245 10.1021/ja3043239 ppf: 9934 ppct: 4 formats: tig: atl: Wide-Open Flaps Are Key to Urease Activity. aug: au: Roberts, Benjamin P. Miller, III, Bill R. Roitberg, Adrian E. Kenneth M. Merz, Jr. affil: Quantum Theory Project, University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435, United States su: Urease Binding sites Molecular dynamics Valence (Chemistry) Molecular structure sug: subj: Urease Binding sites Molecular dynamics Valence (Chemistry) Molecular structure ab: 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 pocket is solvent-exposed, leading to the hypothesis that it may act as a substrate/product reservoir. The newly identified wide-open state offers further opportunities for small-molecule drug discovery by defining a more extensive active-site pocket than has been previously described. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2012 holdings: @attributes: islocal: N |
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