CCR5 adopts three homodimeric conformations that control cell surface delivery
CCR5 delivery to the cell surface.
Structural Searching of Biosynthetic Enzymes to Predict Protein Targets of Natural Products
Recently, we have demonstrated that site comparison methodology using flavonoid biosynthetic enzymes as the query could automatically identify structural features common to …
Efficient Inhibition of SmNACE by Coordination Complexes Is Abolished by S. mansoni Sequestration of Metal
SmNACE is a NAD catabolizing enzyme expressed on the outer tegument of S.
Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
The success of fragment-based drug design (FBDD) hinges upon the optimization of low-molecular-weight compounds (MW < 300 Da) with weak binding affinities to lead compounds with …
Multi-target Fragments Display Versatile Binding Modes
Promiscuity is an interesting concept in fragment-based drug design as fragments with low specificity can be advantageous for finding many screening hits.
Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?
Aim: We question the level of detail required in protein 3D-representation to detect site similarity which is relevant for polypharmacology prediction.
A single-residue change in the HIV-1 V3 loop associated with maraviroc resistance impairs CCR5 binding affinity while increasing replicative capacity
Maraviroc (MVC) is an allosteric CCR5 inhibitor used against HIV-1 infection.
Discovery of Potent Inhibitors of Schistosoma mansoni NAD+ Catabolizing Enzyme
The blood fluke Schistosoma mansoni is the causative agent of the intestinal form of schistosomiasis (or bilharzia).
Similarity between Flavonoid Biosynthetic Enzymes and Flavonoid Protein Targets Captured by Three-Dimensional Computing Approach
Natural products are made by nature through interaction with biosynthetic enzymes.