Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities
- Author(s): Shoichet, Brian
- Barelier, S
- Boyce, SE
- Fish, I
- Fischer, M
- Goodin, DB
- Shoichet, BK
- et al.
Published Web Locationhttp://europepmc.org/articles/PMC3715451?pdf=render
A key challenge in structure-based discovery is accounting for modulation of protein-ligand interactions by ordered and bulk solvent. To investigate this, we compared ligand binding to a buried cavity in Cytochrome c Peroxidase (CcP), where affinity is dom
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