Protein 3D Hydration: A Case of Bovine Pancreatic Trypsin Inhibitor.

ABSTRACT: Characterization of the hydrated state of a protein is crucial for understanding its structural stability and function. In the present study, we have investigated the 3D hydration structure of the protein BPTI (bovine pancreatic trypsin inhibitor) by molecular dynamics (MD) and the integral equation method in the three-dimensional reference interaction site model (3D-RISM) approach. Both methods have found a well-defined hydration layer around the protein and revealed the localization of BPTI buried water molecules corresponding to the X-ray crystallography data. Moreover, under 3D-RISM calculations, the obtained positions of waters bound firmly to the BPTI sites are in reasonable agreement with the experimental results mentioned above for the BPTI crystal form. The analysis of the 3D hydr

SUBMITTER: Kruchinin SE 

PROVIDER: S-EPMC9737982 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature