Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examined

2010 ◽  
Vol 79 (3) ◽  
pp. 703-719 ◽  
Author(s):  
Joseph M. Hayes ◽  
Vicky T. Skamnaki ◽  
Georgios Archontis ◽  
Christos Lamprakis ◽  
Josephine Sarrou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Binding Site ◽  
In Silico ◽  
Water Molecules ◽  
Atp Binding ◽  
Phosphorylase Kinase ◽  
Binding Studies ◽  
Atp Binding Site ◽  
In Silico Docking

scholarly journals Cdr1p highlights the role of the non-hydrolytic ATP-binding site in driving drug translocation in asymmetric ABC pumps

2020 ◽  
Vol 1862 (2) ◽  
pp. 183131 ◽  
Author(s):  
Atanu Banerjee ◽  
Alexis Moreno ◽  
Mohammad Firoz Khan ◽  
Remya Nair ◽  
Suman Sharma ◽  
...  
Keyword(s):  
Binding Site ◽  
Atp Binding ◽  
Atp Binding Site

scholarly journals A Previously Unknown Unique Challenge for Inhibitors of SYK ATP-Binding Site: Role of SYK as A Cell Cycle Checkpoint Regulator

EBioMedicine ◽  
2014 ◽  
Vol 1 (1) ◽  
pp. 16-28 ◽  
Author(s):  
Fatih M. Uckun ◽  
Hong Ma ◽  
Zahide Ozer ◽  
Patricia Goodman ◽  
Jian Zhang ◽  
...  
Keyword(s):  
Cell Cycle ◽  
Binding Site ◽  
Cell Cycle Checkpoint ◽  
Atp Binding ◽  
Unique Challenge ◽  
Atp Binding Site ◽  
Cycle Checkpoint ◽  
A Cell

Analysis by mutagenesis of the ATP binding site of the .gamma. subunit of skeletal muscle phosphorylase kinase expressed using a baculovirus system

Biochemistry ◽  
1992 ◽  
Vol 31 (43) ◽  
pp. 10616-10625 ◽  
Author(s):  
Jung Hwa Lee ◽  
Susumu Maeda ◽  
Karen L. Angelos ◽  
Shizuo G. Kamita ◽  
Chidambaram Ramachandran ◽  
...  
Keyword(s):  
Skeletal Muscle ◽  
Binding Site ◽  
Atp Binding ◽  
Phosphorylase Kinase ◽  
Gamma Subunit ◽  
Atp Binding Site ◽  
Baculovirus System ◽  
Muscle Phosphorylase

The ATP-Binding Site of Protein Kinase CK2 Holds a Positive Electrostatic Area and Conserved Water Molecules

ChemBioChem ◽  
2007 ◽  
Vol 8 (15) ◽  
pp. 1804-1809 ◽  
Author(s):  
Roberto Battistutta ◽  
Marco Mazzorana ◽  
Laura Cendron ◽  
Andrea Bortolato ◽  
Stefania Sarno ◽  
...  
Keyword(s):  
Protein Kinase ◽  
Binding Site ◽  
Protein Kinase Ck2 ◽  
Water Molecules ◽  
Atp Binding ◽  
Atp Binding Site ◽  
Conserved Water Molecules ◽  
Kinase Ck2

scholarly journals New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations

Biomolecules ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 732
Author(s):  
Giovanni Bolcato ◽  
Maicol Bissaro ◽  
Giuseppe Deganutti ◽  
Mattia Sturlese ◽  
Stefano Moro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Site ◽  
Adenosine Receptors ◽  
Water Molecules ◽  
Primary Interest ◽  
Receptor Antagonists ◽  
Dynamics Simulations ◽  
Structural Insights

Adenosine receptors (ARs), like many otherGprotein-coupledreceptors (GPCRs), are targets of primary interest indrug design. However, one of the main limits for the development of drugs for this class of GPCRs is the complex selectivity profile usually displayed by ligands. Numerous efforts have been madefor clarifying the selectivity of ARs, leading to the development of many ligand-based models. The structure of the AR subtype A1 (A1AR) has been recently solved, providing important structural insights. In the present work, we rationalized the selectivity profile of two selective A1AR and A2AAR antagonists, investigating their recognition trajectories obtained by Supervised Molecular Dynamics from an unbound state and monitoring the role of the water molecules in the binding site.

Reaction of fluorescein isothiocyanate with an ATP-binding site on the phosphorylase kinase alpha subunit

1989 ◽  
Vol 182 (3) ◽  
pp. 577-584 ◽  
Author(s):  
Nadia ZAMAN ◽  
Magdolna VARSANYI ◽  
Ludwig M. G. HEILMEYERM ◽  
Theodore G. SOTIROUDIS ◽  
Charles M. JOHNSON ◽  
...  
Keyword(s):  
Binding Site ◽  
Fluorescein Isothiocyanate ◽  
Alpha Subunit ◽  
Atp Binding ◽  
Phosphorylase Kinase ◽  
Atp Binding Site
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