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101.
Abe K Abt I Ahn CJ Akagi T Ash WW Aston D Bacchetta N Baird KG Baltay C Band HR Barakat MB Baranko G Bardon O Barklow T Bazarko AO Ben-David R Benvenuti AC Bienz T Bilei GM Bisello D Blaylock G Bogart JR Bolton T Bower GR Brau JE Breidenbach M Bugg WM Burke D Burnett TH Burrows PN Busza W Calcaterra A Caldwell DO Calloway D Camanzi B Carpinelli M Cassell R Castaldi R Castro A Cavalli-Sforza M Church E Cohn HO Coller JA Cook V Cotton R Cowan RF Coyne DG D'Oliveira A Damerell CJ Dasu S 《Physical review letters》1995,74(15):2890-2894
102.
Abe K Abt I Ahn CJ Akagi T Allen NJ Ash WW Aston D Baird KG Baltay C Band HR Barakat MB Baranko G Bardon O Barklow T Bazarko AO Ben-David R Benvenuti AC Bienz T Bilei GM Bisello D Blaylock G Bogart JR Bolton T Bower GR Brau JE Breidenbach M Bugg WM Burke D Burnett TH Burrows PN Busza W Calcaterra A Caldwell DO Calloway D Camanzi B Carpinelli M Cassell R Castaldi R Castro A Cavalli-Sforza M Church E Cohn HO Coller JA Cook V Cotton R Cowan RF Coyne DG D'Oliveira A Damerell CJ Daoudi M 《Physical review D: Particles and fields》1995,52(9):4828-4838
103.
Abe K Abt I Ahn CJ Akagi T Allen NJ Ash WW Aston D Baird KG Baltay C Band HR Barakat MB Baranko G Bardon O Barklow T Bazarko AO Ben-David R Benvenuti AC Bienz T Bilei GM Bisello D Blaylock G Bogart JR Bolton T Bower GR Brau JE Breidenbach M Bugg WM Burke D Burnett TH Burrows PN Busza W Calcaterra A Caldwell DO Calloway D Camanzi B Carpinelli M Cassell R Castaldi R Castro A Cavalli-Sforza M Church E Cohn HO Coller JA Cook V Cotton R Cowan RF Coyne DG D'Oliveira A Damerell CJ Daoudi M 《Physical review letters》1995,75(20):3609-3613
104.
105.
Babu CS Dudev T Casareno R Cowan JA Lim C 《Journal of the American Chemical Society》2003,125(31):9318-9328
Structural and thermodynamic aspects of alkaline earth metal dication (Mg(2+), Ca(2+), Sr(2+), Ba(2+)) binding to E. coli ribonuclease H1 (RNase H1) have been investigated using both experimental and theoretical methods. The various metal-binding modes of the enzyme were explored using classical molecular dynamics simulations, and relative binding free energies were subsequently evaluated by free energy simulations. The trends in the free energies of model systems based on the simulation structures were subsequently verified using a combination of density functional theory and continuum dielectric methods. The calculations provide a physical basis for the experimental results and suggest plausible role(s) for the metal cation and the catalytically important acidic residues in protein function. Magnesium ion indirectly activates water attack of the phosphorus atom by freeing one of the active site carboxylate residues, D70, to act as a general base through its four first-shell water molecules, which prevent D70 from binding directly to Mg(2+). Calcium ion, on the other hand, inhibits enzyme activity by preventing D70 from acting as a general base through bidentate interactions with both carboxylate oxygen atoms of D70. These additional interactions to D70, in addition to the D10 and E48 monodentate interactions found for Mg(2+), enable Ca(2+) to bind tighter than the other divalent ions. However, a bare Mg(2+) ion with two or less water molecules in the first shell could bind directly to the three active-site carboxylates, in particular D70, thus inhibiting enzymatic activity. The present analyses and results could be generalized to other members of the RNase H family that possess the same structural fold and show similar metal-binding site and Mg(2+)-dependent activity. 相似文献
106.
The solvent accessibility of Chromatium vinosumhigh potential iron protein (HiPIP) has been investigated by use of (1)H-(15)N HMQC, and (19)F NMR spectroscopy. These NMR experiments indicate that solvent accessibility to the cluster core is similar, and minimal, for the reduced and oxidized states of native HiPIP, but increases significantly for mutant proteins (Tyr19Leu and Tyr19His). These results support a proposed role [Agarwal, A.; Li, D.; Cowan, J. A. Proc. Natl. Acad. Sci. U.S.A. 1995, 92, 9440-9444] for Tyr19 in maintaining hydrolytic stability of the [Fe(4)S(4)] cluster, and demonstrate a general strategy for mapping out the solvent accessibility of protein-bound metalloredox prosthetic centers. 相似文献
107.
Aihara H Alston-Garnjost M Avery RE Barbaro-Galtieri A Barker AR Barnes AV Barnett BA Bauer DA Bengtsson H Bintinger DL Blumenfeld BJ Bobbink GJ Bross AD Buchanan CD Buijs A Cain MP Caldwell DO Chamberlain O Chien C Clark AR Cowan GD Crane DA Dahl OI Derby KA Eastman JJ Eberhard PH Eisner AM Enomoto R Erne FC Fujii T Gabioud B Gary JW Gorn W Hauptman JM Hofmann W Huth JE Hylen J Joshi UP Kamae T Kaye HS Kees KH Kenney RW Kerth LT Ko W Koda RI Kofler RR Kwong KK Lander RL Langeveld WG Layter JG 《Physical review letters》1986,57(1):51-54
108.
Skwarnicki T Antreasyan D Besset D Bienlein JK Bloom ED Brock I Cabenda R Cartacci A Cavalli-Sforza M Clare R Conforto G Cooper S Cowan R Coyne D Edwards C Engler A Folger G Fridman A Gaiser J Gelphman D Godfrey G Heimlich FH Hofstadter R Irion J Jakubowski Z Keh S Kilian H Kirkbride I Kloiber T Koch W König AC Königsmann K Kraemer RW Lee R Leffler S Lekebusch R Litke AM Lockman W Lowe S Lurz B Marlow D Maschmann W Matsui T Messing F Metzger WJ Monteleoni B Nernst R Niczyporuk B Nowak G Peck C 《Physical review letters》1987,58(10):972-975
109.
110.
Aihara H Alston-Garnjost M Avery RE Barbaro-Galtieri A Barker AR Barnett BA Bauer DA Bay A Bengtsson H Bobbink GJ Buchanan CD Buijs A Caldwell DO Chao H Chun S Clark AR Cowan GD Crane DA Dahl OI Daoudi M Derby KA Eastman JJ Eberhard PH Edberg TK Eisner AM Enomoto R Erné FC Fairfield KH Hauptman JM Hofmann W Hylen J Kamae T Kaye HS Kenney RW Khacheryan S Kofler RR Langeveld WG Layter JG Lin WT Linde FL Loken SC Lu A Lynch GR Madaras RJ Magnuson BD Masek GE Mathis LG Matthews JA Maxfield SJ 《Physical review letters》1988,60(23):2355-2358