Local Interaction Signal Analysis Predicts Protein-Protein Binding Affinity

Structure
Raffaele RaucciAlessandra Carbone

Abstract

Several models estimating the strength of the interaction between proteins in a complex have been proposed. By exploring the geometry of contact distribution at protein-protein interfaces, we provide an improved model of binding energy. Local interaction signal analysis (LISA) is a radial function based on terms describing favorable and non-favorable contacts obtained by density functional theory, the support-core-rim interface residue distribution, non-interacting charged residues and secondary structures contribution. The three-dimensional organization of the contacts and their contribution on localized hot-sites over the entire interaction surface were numerically evaluated. LISA achieves a correlation of 0.81 (and a root-mean-square error of 2.35 ± 0.38 kcal/mol) when tested on 125 complexes for which experimental measurements were realized. LISA's performance is stable for subsets defined by functional composition and extent of conformational changes upon complex formation. A large-scale comparison with 17 other functions demonstrated the power of the geometrical model in the understanding of complex binding.

Citations

Jul 28, 2018·Protein Science : a Publication of the Protein Society·Tao LinSuvobrata Chakravarty
Sep 19, 2019·Communications Biology·Poorni R AdikaramWilliam F Simonds
Jan 12, 2020·Communications Biology·Poorni R AdikaramWilliam F Simonds
Aug 25, 2020·Current Opinion in Structural Biology·Ilya A Vakser
May 30, 2020·Journal of Chemical Theory and Computation·Roberto A BotoJulia Contreras-Garcı A
Feb 27, 2021·Scientific Reports·Yudibeth Sixto-LópezSarita Montaño

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Protein Science : a Publication of the Protein Society
Thom VrevenZhiping Weng
Proceedings of the National Academy of Sciences of the United States of America
Tanja Kortemme, David Baker
© 2022 Meta ULC. All rights reserved