2020 journal article

Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor


By: S. Agarwal, M. Smith*, I. De La Rosa, K. Verba, P. Swartz*, M. Segura-Totten, C. Mattos

author keywords: BAF; multiple solvent crystal structures; conserved water for structure refinement; differentialB-factor analysis
MeSH headings : Binding Sites; DNA / metabolism; DNA-Binding Proteins / chemistry; DNA-Binding Proteins / metabolism; Dimerization; Humans; Ligands; Models, Molecular; Protein Binding; Solvents / chemistry
TL;DR: An MSCS data-handling pipeline is presented that uses the Detection of Related Solvent Positions (DRoP) program to improve data quality, and normalized and differential B-factor analysis is shown to be a valuable tool to characterize the effects of specific solvents on defined regions of BAF. (via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
Source: Web Of Science
Added: November 16, 2020

2009 journal article

Multiple solvent crystal structures of ribonuclease A: An assessment of the method


By: M. Dechene n, G. Wink n, M. Smith n, P. Swartz n & C. Mattos n

author keywords: organic solvents; solvent mapping; plasticity; hydration; protein binding sites
MeSH headings : Animals; Catalytic Domain; Cattle; Computer Simulation; Crystallography, X-Ray; Models, Molecular; Pancreas / enzymology; Protein Binding; Protein Conformation; Ribonuclease, Pancreatic / chemistry; Ribonuclease, Pancreatic / metabolism; Solvents / chemistry; Solvents / metabolism; Water / chemistry; Water / metabolism
TL;DR: Comparison of the MSCS structures with inhibitor‐bound crystal structures of RNAse A reveals that the organic solvent molecules identify key interactions made by inhibitor molecules, highlighting ligand binding hot‐spots in the active site. (via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

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