POVME 3.0: Software for Mapping Binding Pocket Flexibility
نویسندگان
چکیده
منابع مشابه
POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics
Analysis of macromolecular/small-molecule binding pockets can provide important insights into molecular recognition and receptor dynamics. Since its release in 2011, the POVME (POcket Volume MEasurer) algorithm has been widely adopted as a simple-to-use tool for measuring and characterizing pocket volumes and shapes. We here present POVME 2.0, which is an order of magnitude faster, has improved...
متن کاملMapping the 1 GABAC Receptor Agonist Binding Pocket
-Aminobutyric acid (GABA) is the major inhibitory neurotransmitter in the mammalian brain. The GABA receptor type C (GABAC) is a ligand-gated ion channel with pharmacological properties distinct from the GABAA receptor. To date, only three binding domains in the recombinant 1 GABAC receptor have been recognized among six potential regions. In this report, using the substituted cysteine accessib...
متن کاملMapping the ligand binding pocket in the cellular retinaldehyde binding protein.
Retinoid interactions determine the function of the cellular retinaldehyde binding protein (CRALBP) in the rod visual cycle where it serves as an 11-cis-retinol acceptor for the enzymatic isomerization of all-trans- to 11-cis-retinol and as a substrate carrier for 11-cis-retinol dehydrogenase (RDH5). Based on preliminary NMR studies suggesting retinoid interactions with Met and Trp residues, hu...
متن کاملAnalysis of protein binding pocket flexibility Master Thesis in Computer Science
I confirm under oath that I have written the Thesis on my own and that I have not used any other media than the ones mentioned in the Thesis. Thomas Lengauer for giving me a chance to make my master thesis at their department. I am particularly thankful to Dr. Iris Antes for numerous helpful discussions, motivation, guidance and patience in explaining all necessary chemical background needed fo...
متن کاملPrenyltransferase substrate binding pocket flexibility and its application in isoprenoid profiling.
This communication explores prenyltransferase substrate binding pocket flexibility to tag and enrich isoprenoids using affinity-based purification for metabolomic studies.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2017
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b00500