Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities

• Sarah Barelier ,

  Contributed equally to this work with: Sarah Barelier, Sarah E. Boyce

  Affiliation Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America

  ⨯
• Sarah E. Boyce ,

  Contributed equally to this work with: Sarah Barelier, Sarah E. Boyce

  Current address: Gilead Sciences, Inc., Foster City, California, United States of America

  Affiliation Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America

  ⨯
• Inbar Fish,

  Affiliations Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America, Department of Biochemistry and Molecular Biology, George S. Wise Faculty of Life Sciences, Tel-Aviv University, Ramat Aviv, Israel

  ⨯
• Marcus Fischer,

  Affiliations Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America, Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario, Canada

  ⨯
• David B. Goodin,

  Affiliation Department of Chemistry, University of California Davis, Davis, California, United States of America

  ⨯
• Brian K. Shoichet

  * E-mail: bshoichet@gmail.com

  Affiliations Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America, Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario, Canada

  ⨯