Ontology highlight
ABSTRACT:
SUBMITTER: Wang J
PROVIDER: S-EPMC9621694 | biostudies-literature | 2022 Jul
REPOSITORIES: biostudies-literature
Wang Jue J Lisanza Sidney S Juergens David D Tischer Doug D Watson Joseph L JL Castro Karla M KM Ragotte Robert R Saragovi Amijai A Milles Lukas F LF Baek Minkyung M Anishchenko Ivan I Yang Wei W Hicks Derrick R DR Expòsit Marc M Schlichthaerle Thomas T Chun Jung-Ho JH Dauparas Justas J Bennett Nathaniel N Wicky Basile I M BIM Muenks Andrew A DiMaio Frank F Correia Bruno B Ovchinnikov Sergey S Baker David D
Science (New York, N.Y.) 20220721 6604
The binding and catalytic functions of proteins are generally mediated by a small number of functional residues held in place by the overall protein structure. Here, we describe deep learning approaches for scaffolding such functional sites without needing to prespecify the fold or secondary structure of the scaffold. The first approach, "constrained hallucination," optimizes sequences such that their predicted structures contain the desired functional site. The second approach, "inpainting," st ...[more]