Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 10, Issue 18, Pages 2067-2070Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0960-894X(00)00401-7
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Monte Carlo/free energy perturbation (MC/FEP) simulations were performed on a series of nonpeptide ligands of the human pp60(c-src) SH2 domain in order to calculate relative free energies of binding for each compound and to understand the structural requirements for high affinity binding. The amido compound, exhibiting the highest experimental affinity, takes advantage of an interaction with a previously unobserved structural water. (C) 2000 Elsevier Science Ltd. All rights reserved.
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