How does a small molecule bind at a cryptic binding site?

• Yibing Shan ,

  Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Supervision, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: Yibing.Shan@DEShawResearch.com (YS); David.Shaw@DEShawResearch.com (DES)

  Affiliation D. E. Shaw Research, New York, New York, United States of America

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• Venkatesh P. Mysore ,

  Contributed equally to this work with: Venkatesh P. Mysore, Abba E. Leffler

  Roles Formal analysis, Investigation, Visualization

  Affiliation D. E. Shaw Research, New York, New York, United States of America

  https://orcid.org/0000-0002-8973-1365

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• Abba E. Leffler ,

  Contributed equally to this work with: Venkatesh P. Mysore, Abba E. Leffler

  Roles Formal analysis, Investigation, Visualization

  Affiliation D. E. Shaw Research, New York, New York, United States of America

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• Eric T. Kim,

  Roles Formal analysis

  Affiliation D. E. Shaw Research, New York, New York, United States of America

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• Shiori Sagawa,

  Roles Formal analysis, Investigation

  Affiliation D. E. Shaw Research, New York, New York, United States of America

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• David E. Shaw

  Roles Conceptualization, Project administration, Supervision, Writing – review & editing

  * E-mail: Yibing.Shan@DEShawResearch.com (YS); David.Shaw@DEShawResearch.com (DES)

  Affiliations D. E. Shaw Research, New York, New York, United States of America, Department of Biochemistry and Molecular Biophysics, Columbia University, New York, New York, United States of America

  https://orcid.org/0000-0001-8265-5761

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