Correlations Between Inhibitor Binding Thermodynamics and Co-crystal Structures with Carbonic Anhydrases

2019 ◽  
pp. 249-261
Author(s):  
Alexey Smirnov ◽  
Elena Manakova ◽  
Daumantas Matulis
Keyword(s):  
Crystal Structures ◽  
Carbonic Anhydrases ◽  
Inhibitor Binding ◽  
Binding Thermodynamics

scholarly journals Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease

2021 ◽  
Author(s):  
Lewis Turner ◽  
Alexander Lund Nielsen ◽  
Lucy Lin ◽  
Antonio J. Campedelli ◽  
Nicholas Silvaggi ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Crystal Structures ◽  
Botulinum Neurotoxin ◽  
Enzyme Inhibitor ◽  
Binding Modes ◽  
Botulinum Neurotoxin A ◽  
Inhibitor Binding

We have used crystal structures and molecular modeling to evaluate inhibitor binding modes and design a series of compounds to take advantage of a new, cryptic, hydrophobic sub-pocket. This is a classical SBDD approach to improving enzyme/inhibitor interactions.

Inhibitor Binding to Carbonic Anhydrases by Isothermal Titration Calorimetry

2019 ◽  
pp. 79-95
Author(s):  
Vaida Paketurytė ◽  
Asta Zubrienė ◽  
Wen-Yih Chen ◽  
Sandro Keller ◽  
Margarida Bastos ◽  
...  
Keyword(s):  
Isothermal Titration Calorimetry ◽  
Titration Calorimetry ◽  
Carbonic Anhydrases ◽  
Inhibitor Binding

scholarly journals Crystal structures of two tetrameric β-carbonic anhydrases from the filamentous ascomyceteSordaria macrospora

FEBS Journal ◽  
2014 ◽  
Vol 281 (7) ◽  
pp. 1759-1772 ◽  
Author(s):  
Ronny Lehneck ◽  
Piotr Neumann ◽  
Daniela Vullo ◽  
Skander Elleuche ◽  
Claudiu T. Supuran ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Carbonic Anhydrases

In Silico Modeling of Inhibitor Binding to Carbonic Anhydrases

2019 ◽  
pp. 215-232
Author(s):  
Visvaldas Kairys ◽  
Kliment Olechnovič ◽  
Vytautas Raškevičius ◽  
Daumantas Matulis
Keyword(s):  
In Silico ◽  
Carbonic Anhydrases ◽  
Inhibitor Binding ◽  
In Silico Modeling

scholarly journals Crystal structures and inhibitor binding properties of plant class V chitinases: the cycad enzyme exhibits unique structural and functional features

2015 ◽  
Vol 82 (1) ◽  
pp. 54-66 ◽  
Author(s):  
Naoyuki Umemoto ◽  
Yuka Kanda ◽  
Takayuki Ohnuma ◽  
Takuo Osawa ◽  
Tomoyuki Numata ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Inhibitor Binding ◽  
Binding Properties ◽  
Class V ◽  
Functional Features

scholarly journals Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease

2021 ◽  
Author(s):  
Lewis Turner ◽  
Alexander Lund Nielsen ◽  
Lucy Lin ◽  
Antonio J. Campedelli ◽  
Nicholas Silvaggi ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Crystal Structures ◽  
Botulinum Neurotoxin ◽  
Enzyme Inhibitor ◽  
Binding Modes ◽  
Botulinum Neurotoxin A ◽  
Inhibitor Binding

We have used crystal structures and molecular modeling to evaluate inhibitor binding modes and design a series of compounds to take advantage of a new, cryptic, hydrophobic sub-pocket. This is a classical SBDD approach to improving enzyme/inhibitor interactions.

Sign in / Sign up

Export Citation Format

Share Document