scholarly journals Sulfur K-Edge XAS and DFT Calculations on Nitrile Hydratase:  Geometric and Electronic Structure of the Non-heme Iron Active Site

2006 ◽  
Vol 128 (2) ◽  
pp. 533-541 ◽  
Author(s):  
Abhishek Dey ◽  
Marina Chow ◽  
Kayoko Taniguchi ◽  
Priscilla Lugo-Mas ◽  
Steven Davin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Active Site ◽  
Nitrile Hydratase ◽  
Heme Iron ◽  
Non Heme Iron

scholarly journals Spectroscopy of Non-Heme Iron Thiolate Complexes:  Insight into the Electronic Structure of the Low-Spin Active Site of Nitrile Hydratase

2005 ◽  
Vol 44 (6) ◽  
pp. 1826-1836 ◽  
Author(s):  
Pierre Kennepohl ◽  
Frank Neese ◽  
Dirk Schweitzer ◽  
Henry L. Jackson ◽  
Julie A. Kovacs ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Active Site ◽  
Nitrile Hydratase ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Thiolate Complexes ◽  
Iron Thiolate ◽  
Insight Into

Spectroscopic Definition of the Geometric and Electronic Structure of the Non-Heme Iron Active Site in Iron(II) Bleomycin: Correlation with Oxygen Reactivity

1995 ◽  
Vol 117 (16) ◽  
pp. 4545-4561 ◽  
Author(s):  
Kelly E. Loeb ◽  
Jeffrey M. Zaleski ◽  
Tami E. Westre ◽  
Richard J. Guajardo ◽  
Pradip K. Mascharak ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Active Site ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Definition Of ◽  
Oxygen Reactivity

An active-site model for nitrile hydratase: axially coordinate non-heme iron complexes in the low-spin ferric state

1988 ◽  
Vol 27 (22) ◽  
pp. 3877-3879 ◽  
Author(s):  
Hiromu Sakurai ◽  
Koichiro Tsuchiya ◽  
Kouto Migita
Keyword(s):  
Active Site ◽  
Nitrile Hydratase ◽  
Iron Complexes ◽  
Heme Iron ◽  
Site Model ◽  
Non Heme Iron ◽  
Active Site Model

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

2019 ◽  
Author(s):  
Christopher John ◽  
Greg M. Swain ◽  
Robert P. Hausinger ◽  
Denis A. Proshlyakov
Keyword(s):  
Active Site ◽  
Structural Model ◽  
Heme Iron ◽  
Chemical Transformations ◽  
Experimental Conditions ◽  
Strongly Coupled ◽  
Non Heme Iron ◽  
Reversible Redox ◽  
Wide Range ◽  
Complex Structural

2-Oxoglutarate (2OG)-dependent dioxygenases catalyze C-H activation while performing a wide range of chemical transformations. In contrast to their heme analogues, non-heme iron centers afford greater structural flexibility with important implications for their diverse catalytic mechanisms. We characterize an <i>in situ</i> structural model of the putative transient ferric intermediate of 2OG:taurine dioxygenase (TauD) by using a combination of spectroelectrochemical and semi-empirical computational methods, demonstrating that the Fe (III/II) transition involves a substantial, fully reversible, redox-linked conformational change at the active site. This rearrangement alters the apparent redox potential of the active site between -127 mV for reduction of the ferric state and 171 mV for oxidation of the ferrous state of the 2OG-Fe-TauD complex. Structural perturbations exhibit limited sensitivity to mediator concentrations and potential pulse duration. Similar changes were observed in the Fe-TauD and taurine-2OG-Fe-TauD complexes, thus attributing the reorganization to the protein moiety rather than the cosubstrates. Redox difference infrared spectra indicate a reorganization of the protein backbone in addition to the involvement of carboxylate and histidine ligands. Quantitative modeling of the transient redox response using two alternative reaction schemes across a variety of experimental conditions strongly supports the proposal for intrinsic protein reorganization as the origin of the experimental observations.

Density functional study on geometry and electronic structure of nitrile hydratase active site model

2002 ◽  
Vol 90 (3) ◽  
pp. 1174-1187 ◽  
Author(s):  
W. Nowak ◽  
Y. Ohtsuka ◽  
J. Hasegawa ◽  
H. Nakatsuji
Keyword(s):  
Electronic Structure ◽  
Active Site ◽  
Density Functional ◽  
Nitrile Hydratase ◽  
Functional Study ◽  
Density Functional Study ◽  
Site Model ◽  
Active Site Model

ChemInform Abstract: Geometric and Electronic Structure/Function Correlations in Non-heme Iron Enzymes

ChemInform ◽  
2010 ◽  
Vol 31 (13) ◽  
pp. no-no
Author(s):  
Edward I. Solomon ◽  
Thomas C. Brunold ◽  
Mindy I. Davis ◽  
Jyllian N. Kemsley ◽  
Sang-Kyu Lee ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structure Function ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Iron Enzymes

scholarly journals Geometric and Electronic Structure Contributions to Function in Non-heme Iron Enzymes

2013 ◽  
Vol 46 (11) ◽  
pp. 2725-2739 ◽  
Author(s):  
Edward I. Solomon ◽  
Kenneth M. Light ◽  
Lei V. Liu ◽  
Martin Srnec ◽  
Shaun D. Wong
Keyword(s):  
Electronic Structure ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Iron Enzymes

The Molecular and Electronic Structure of Symmetrically and Asymmetrically Coordinated, Non-Heme Iron Complexes Containing [FeIII(μ-N)FeIV]4+ (S=3/2) and [FeIV(μ-N)FeIV]5+ (S=0) Cores

1999 ◽  
Vol 5 (2) ◽  
pp. 793-810 ◽  
Author(s):  
Thomas Jüstel ◽  
Michael Müller ◽  
Thomas Weyhermüller ◽  
Claudia Kressl ◽  
Eckhard Bill ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Iron Complexes ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Molecular And Electronic Structure
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