Water Networks and Correlated Motions in Mutant Isocitrate Dehydrogenase 1 (IDH1) Are Critical for Allosteric Inhibitor Binding and Activity

Author:

Chambers Jennifer M.1,Miller Wade2,Quichocho Giovanni3,Upadhye Viraj3,Matteo Diego Avellaneda3,Bobkov Andrey A.4,Sohl Christal D.3ORCID,Schiffer Jamie M.5ORCID

Affiliation:

1. Schrödinger, 120 West 45th Street, New York, New York 10036, United States

2. Schrödinger, 222 Third Street, Suite 2230, Cambridge, Massachusetts 02142, United States

3. Department of Chemistry and Biochemistry, San Diego State University, San Diego, California 92182, United States

4. Sanford Burnham Prebys Medical Discovery Institute, La Jolla, California 92037, United States

5. Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States

Funder

National Cancer Institute

American Cancer Society

National Institute of General Medical Sciences

California Metabolic Research Foundation

Publisher

American Chemical Society (ACS)

Subject

Biochemistry

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