Assessing the binding properties of CASP14 targets and models.

ABSTRACT: An important question is how well the models submitted to CASP retain the properties of target structures. We investigate several properties related to binding. First we explore the binding of small molecules as probes, and count the number of interactions between each residue and such probes, resulting in a binding fingerprint. The similarity between two fingerprints, one for the X-ray structure and the other for a model, is determined by calculating their correlation coefficient. The fingerprint similarity weakly correlates with global measures of accuracy, and GDT_TS higher than 80 is a necessary but not sufficient condition for the conservation of surface binding properties. The advantage of this approach is that it can be carried out without information on potential ligands and their

SUBMITTER: Egbert M 

PROVIDER: S-EPMC8616776 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature