2020 journal article

DRoP: Automated detection of conserved solvent-binding sites on proteins


By: B. Kearney n, M. Schwabe*, K. Marcus*, D. Roberts n, M. Dechene n, P. Swartz n, C. Mattos n

author keywords: conserved solvent positions; DRoP software; protein hydration; protein multiple crystal structures; RNase A; water analysis program
MeSH headings : Animals; Binding Sites; Cattle; Crystallography, X-Ray; Databases, Protein; Humans; Ligands; Models, Molecular; Organic Chemicals / chemistry; Protein Binding; Protein Conformation; Proteins / chemistry; Ribonuclease, Pancreatic / chemistry; Software; Solvents / chemistry; Water / chemistry
TL;DR: A previously unpublished set of MSCS structures of bovine pancreatic ribonuclease A (RNase A) is presented and used together with published structures to illustrate the capabilities of DRoP, a flexible tool developed to automatically organize and rank the water or small organic molecule binding sites within a given set of structures. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 12, 2019

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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