Understanding the structural mechanisms of protein–ligand binding and their dependence on protein sequence and conformation is of fundamental importance for biomedical research. Here we ...

More information: Duanhua Cao et al, SurfDock is a surface-informed diffusion generative model for reliable and accurate protein–ligand complex prediction, Nature Methods (2024). DOI: 10.1038 ...

In biology, the binding of cellular proteins to molecules called ligands produces myriad functions essential for life, ...

When a protein meets a compatible binder or ligand, it can transform completely, since small changes can cascade and reconfigure its entire structure — in life this leads to things like a ...

In biology, the binding of cellular proteins to molecules called ligands produces a myriad of functions essential for life, including cell signaling and enzymatic action. In biotechnology and medicine ...

Figure 2: (A) The P2Y1 common antagonist substructure and (B) the crystallographic ligand of P2Y1 PDB:4XNV complex, BPTU, which was used as a reference to align 29 ligands in Flare.

The work identified specific interactions between protein and the RNA ligand, which may be targeted with drugs for future antiviral therapies against HIV/AIDS that inhibit the A3G-Vif interaction.

ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models. Structural Dynamics , 2024; 11 (6) DOI: 10.1063/4.0000271 Cite This Page : ...

The study, “ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models,” is published in the journal Structural Dynamics, as part of a special topic ...