Conformational study of small carbon rings in ligands
| Authors | |
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| Year of publication | 2023 |
| Type | Conference abstract |
| MU Faculty or unit | |
| Citation | |
| Description | Structural data of biomacromolecules is a vital resource across various scientific disciplines. The Protein Data Bank (PDB), housing over 190,000 experimentally determined three-dimensional structural information for macromolecules and their associated ligands. While rigorous validation precedes the deposition of each molecular structure, the increasing volume of determined structures necessitates heightened scrutiny of data quality. Numerous criteria for assessing the quality of biomacromolecule and ligand structures have been established. However, specific parameters, such as the validation of ligand ring conformations, remain conspicuously absent from validation reports. The analysis focused on crystallographic data as we can validate the model based on the electron density coverage. By enhancing our understanding of the relationship between structure and function in these fundamental molecular components, this work improves data quality in the PDB and its role as a critical resource in structural biology and related scientific disciplines. |
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