scholarly journals Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

2012 ◽  
Vol 116 (4) ◽  
pp. 1401-1413 ◽  
Author(s):  
Luciana Capece ◽  
Ariel Lewis-Ballester ◽  
Syun-Ru Yeh ◽  
Dario A. Estrin ◽  
Marcelo A. Marti
Keyword(s):  
Reaction Mechanism ◽  
Indoleamine 2,3 Dioxygenase ◽  
Complete Reaction

X-ray structure and reaction mechanism of human indoleamine 2,3-dioxygenase

2007 ◽  
Vol 1304 ◽  
pp. 85-97
Author(s):  
Hiroshi Sugimoto ◽  
Shun-ichiro Oda ◽  
Takashi Otsuki ◽  
Keiko Yotsuya ◽  
Tomoya Hino ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
X Ray ◽  
Indoleamine 2,3 Dioxygenase

scholarly journals Temporary Intermediates of L-Trp Along the Reaction Pathway of Human Indoleamine 2,3-Dioxygenase 1 and Identification of an Exo Site

2021 ◽  
Vol 14 ◽  
pp. 117864692110529
Author(s):  
Manon Mirgaux ◽  
Laurence Leherte ◽  
Johan Wouters
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Crystal Structures ◽  
Protein Dynamics ◽  
Active Site ◽  
Reaction Pathway ◽  
Small Unit ◽  
Indoleamine 2,3 Dioxygenase ◽  
Dynamics Simulations

Protein dynamics governs most of the fundamental processes in the human body. Particularly, the dynamics of loops located near an active site can be involved in the positioning of the substrate and the reaction mechanism. The understanding of the functioning of dynamic loops is therefore a challenge, and often requires the use of a multi-disciplinary approach mixing, for example, crystallographic experiments and molecular dynamics simulations. In the present work, the dynamic behavior of the JK-loop of the human indoleamine 2,3-dioxygenase 1 hemoprotein, a target for immunotherapy, is investigated. To overcome the lack of knowledge on this dynamism, the study reported here is based on 3 crystal structures presenting different conformations of the loop, completed with molecular dynamics trajectories and MM-GBSA analyses, in order to trace the reaction pathway of the enzyme. In addition, the crystal structures identify an exo site in the small unit of the enzyme, that is populated redundantly by the substrate or the product of the reaction. The role of this newer reported exo site still needs to be investigated.

MERCURY PHOTOSENSITIZED DECOMPOSITION OF ETHYLENE OXIDE

1955 ◽  
Vol 33 (11) ◽  
pp. 1684-1695 ◽  
Author(s):  
R J Cvetanović
Keyword(s):  
Reaction Mechanism ◽  
Ethylene Oxide ◽  
Room Temperature ◽  
Small Extent ◽  
The Other ◽  
Hydrogen Atoms ◽  
Molecular Process ◽  
Complete Reaction ◽  
General Similarity

Some aspects of the mercury photosensitized decomposition of ethylene oxide at room temperature have been reinvestigated. At least two, and probably more than two, distinct primary steps occur. The previously assumed major primary formation of hydrogen by a molecular process is shown to occur to a relatively small extent only. Hydrogen atoms play an important role in the process, as well as the following radicals: CH3, CHO, CH2CHO, and C2H5, and probably to a lesser extent also CH2. The products formed are CO, H2, C2H6, a little CH2CO and C2H4, and large amounts of aldehydes. The presence of higher aldehydes has been demonstrated. While there is a general similarity to the other modes of decomposition of ethylene oxide, a unique and unambiguous solution of the complete reaction mechanism is at present not possible.

ChemInform Abstract: ORTHO ESTER HYDROLYSIS. THE COMPLETE REACTION MECHANISM

1977 ◽  
Vol 8 (41) ◽  
pp. no-no
Author(s):  
M. AHMAD ◽  
R. G. BERGSTROM ◽  
M. J. CASHEN ◽  
A. J. KRESGE ◽  
R. A. MCCLELLAND ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ester Hydrolysis ◽  
Ortho Ester ◽  
Complete Reaction

Ortho ester hydrolysis. The complete reaction mechanism

1977 ◽  
Vol 99 (14) ◽  
pp. 4827-4829 ◽  
Author(s):  
M. Ahmad ◽  
R. G. Bergstrom ◽  
M. J. Cashen ◽  
A. J. Kresge ◽  
R. A. McClelland ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ester Hydrolysis ◽  
Ortho Ester ◽  
Complete Reaction

The complete reaction mechanism of H2S desulfurization on an anatase TiO2 (001) surface: a density functional theory investigation

2017 ◽  
Vol 7 (2) ◽  
pp. 356-365 ◽  
Author(s):  
Anchalee Junkaew ◽  
Phornphimon Maitarad ◽  
Raymundo Arróyave ◽  
Nawee Kungwan ◽  
Dengsong Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Water Production ◽  
Functional Theory ◽  
Complete Reaction ◽  
Modification Of The Surface

An anatase TiO2 (001) surface is active and selective toward water production and results in the modification of the surface by forming S-doped TiO2, which enhances its photocatalytic activity.

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