Ligand docking and binding site analysis with PyMOL and Autodock/Vina
J. Comput. Aided Mol. Des., 2010 Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structure-based drug design process.
Daniel Seeliger, B. L. de Groot
semanticscholar +1 more source
PocketGraph : graph representation of binding site volumes [PDF]
, 2009 The representation of small molecules as molecular graphs is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison.
Kriegl, Jan M. +2 more
core +1 more source
Mild Hypogammaglobulinemia Can Be a Serious Condition
Frontiers in Immunology, 2018 Background: Most patients with primary antibody deficiency (PAD) suffer from less well-described and understood forms of hypogammaglobulinemia (unclassified primary antibody deficiency, unPAD).
Lisanne M. A. Janssen +10 more
doaj +1 more source
Targets for the MalI repressor at the divergent Escherichia coliK-12malX-malI promoters [PDF]
, 2010 Random mutagenesis has been used to identify the target DNA sites for the MalI repressor at the divergent Escherichia coli K-12 malX-malI promoters. The malX promoter is repressed by MalI binding to a DNA site located from position -24 to position -9 ...
Barnard +22 more
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Deep learning for MYC binding site recognition
Frontiers in Bioinformatics, 2022 Motivation: The definition of the genome distribution of the Myc transcription factor is extremely important since it may help predict its transcriptional activity particularly in the context of cancer.
R. Fioresi, P. Demurtas, G. Perini
doaj +1 more source
Structural Analysis and Stochastic Modelling Suggest a Mechanism for Calmodulin Trapping by CaMKII [PDF]
, 2012 Activation of CaMKII by calmodulin and the subsequent maintenance of constitutive activity through autophosphorylation at threonine residue 286 (Thr286) are thought to play a major role in synaptic plasticity. One of the effects of autophosphorylation at
Le Novère, Nicolas +2 more
core +4 more sources
Crystallographic studies of the Escherichia coli quinol-fumarate reductase with inhibitors bound to the quinol-binding site [PDF]
, 2002 The quinol-fumarate reductase (QFR) respiratory complex of Escherichia coli is a four-subunit integral-membrane complex that catalyzes the final step of anaerobic respiration when fumarate is the terminal electron acceptor.
Cecchini, Gary +4 more
core +1 more source
The response to Typhi Vi vaccination is compromised in individuals with primary immunodeficiency
Heliyon, 2017 Measurement of an individuals ability to respond to polysaccharide antigens is a crucial test to determine adaptive immunity. Currently the response to Pneumovax® is utilized but with the success of Prevnar®, measurement of the response to Pneumovax may ...
Jeevani Kumarage +10 more
doaj +1 more source
Tubulin inhibitors targeting the colchicine binding site: a perspective of privileged structures.
Future Medicinal Chemistry, 2017 The vital roles of microtubule in mitosis and cell division make it an attractive target for antitumor therapy. Colchicine binding site of tubulin is one of the most important pockets that have been focused on to design tubulin-destabilizing agents. Over
Wenlong Li +4 more
semanticscholar +1 more source
bioRxiv, 2021 The evolution of SARS-CoV-2 could impair recognition of the virus by human antibody-mediated immunity. To facilitate prospective surveillance for such evolution, we map how convalescent serum antibodies are impacted by all mutations to the spike’s ...
Allison J. Greaney +6 more
semanticscholar +1 more source