A Small Molecule Causes a Population Shift in the Conformational Landscape of an Intrinsically Disordered Protein

J Am Chem Soc. 2017 Oct 4;139(39):13692-13700. doi: 10.1021/jacs.7b01380. Epub 2017 Sep 21.

Abstract

Intrinsically disordered proteins (IDPs) have roles in myriad biological processes and numerous human diseases. However, kinetic and amplitude information regarding their ground-state conformational fluctuations has remained elusive. We demonstrate using nuclear magnetic resonance (NMR)-based relaxation dispersion that the D2 domain of p27Kip1, a prototypical IDP, samples multiple discrete, rapidly exchanging conformational states. By combining NMR with mutagenesis and small-angle X-ray scattering (SAXS), we show that these states involve aromatic residue clustering through long-range hydrophobic interactions. Theoretical studies have proposed that small molecules bind promiscuously to IDPs, causing expansion of their conformational landscapes. However, on the basis of previous NMR-based screening results, we show here that compound binding only shifts the populations of states that existed within the ground state of apo p27-D2 without changing the barriers between states. Our results provide atomic resolution insight into how a small molecule binds an IDP and emphasize the need to examine motions on the low microsecond time scale when probing these types of interactions.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Intrinsically Disordered Proteins / chemistry*
  • Molecular Conformation
  • Nuclear Magnetic Resonance, Biomolecular
  • Small Molecule Libraries / chemistry*

Substances

  • Intrinsically Disordered Proteins
  • Small Molecule Libraries