SARS-CoV-2 3D database

SARS-CoV-2 3D database provides structural models and computational analyses of the SARS-CoV-2 proteome to support target-based drug discovery and study of mutation impacts on protein structure and function.

Key Features:

• 3D Structural Models: Near-complete coverage (97.5%) of 3D models for the SARS-CoV-2 proteome including protomers and oligomers, with models generated computationally where experimental structures are unavailable.
• Binding Site Predictions: Predictions of substrate and allosteric binding sites on viral proteins.
• Protein-Ligand Docking: Protein–ligand docking simulations to explore interactions between SARS-CoV-2 proteins and ligands.
• Interaction Mapping: Mapping of interactions between SARS-CoV-2 proteins and human host proteins.
• Mutation Impact Analysis: Assessment of the impacts of SARS-CoV-2 mutations on protein structure and function.
• Integration with Experimental Data: Incorporation of mapped solved experimental structures alongside computational models.

Scientific Applications:

• Target-based Drug Discovery: Evaluation of potential viral drug targets and support for rational design of therapeutic compounds.
• Viral Pathogenesis and Immune Response Studies: Analysis of protein interactions and structural features relevant to pathogenesis and immune recognition.
• Evolution and Resistance Analysis: Investigation of mutation effects for studies of viral evolution and resistance mechanisms.

Methodology:

Generation of 3D models using advanced computational techniques where experimental structures are unavailable; prediction of substrate and allosteric binding sites; protein–ligand docking simulations; mapping of SARS-CoV-2–human protein interactions; assessment of mutation impacts on protein structure and function; incorporation of mapped solved experimental structures.