Ontology highlight
ABSTRACT:
SUBMITTER: Fischer M
PROVIDER: S-EPMC4144196 | biostudies-literature | 2014 Jul
REPOSITORIES: biostudies-literature
Fischer Marcus M Coleman Ryan G RG Fraser James S JS Shoichet Brian K BK
Nature chemistry 20140525 7
Proteins fluctuate between alternative conformations, which presents a challenge for ligand discovery because such flexibility is difficult to treat computationally owing to problems with conformational sampling and energy weighting. Here we describe a flexible docking method that samples and weights protein conformations using experimentally derived conformations as a guide. The crystallographically refined occupancies of these conformations, which are observable in an apo receptor structure, d ...[more]