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Items: 1 to 20 of 27


Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators.

Hart KM, Moeder KE, Ho CMW, Zimmerman MI, Frederick TE, Bowman GR.

PLoS One. 2017 Jun 1;12(6):e0178678. doi: 10.1371/journal.pone.0178678. eCollection 2017.


Targeting Non-Catalytic Cysteine Residues Through Structure-Guided Drug Discovery.

Hallenbeck KK, Turner DM, Renslo AR, Arkin MR.

Curr Top Med Chem. 2017;17(1):4-15. Review.


Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain.

Burgess SG, Oleksy A, Cavazza T, Richards MW, Vernos I, Matthews D, Bayliss R.

Open Biol. 2016 Jul;6(7). pii: 160089. doi: 10.1098/rsob.160089.


Structure-Based Statistical Mechanical Model Accounts for the Causality and Energetics of Allosteric Communication.

Guarnera E, Berezovsky IN.

PLoS Comput Biol. 2016 Mar 3;12(3):e1004678. doi: 10.1371/journal.pcbi.1004678. eCollection 2016 Mar.


CryptoSite: Expanding the Druggable Proteome by Characterization and Prediction of Cryptic Binding Sites.

Cimermancic P, Weinkam P, Rettenmaier TJ, Bichmann L, Keedy DA, Woldeyes RA, Schneidman-Duhovny D, Demerdash ON, Mitchell JC, Wells JA, Fraser JS, Sali A.

J Mol Biol. 2016 Feb 22;428(4):709-719. doi: 10.1016/j.jmb.2016.01.029. Epub 2016 Feb 5.


Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking.

Rettenmaier TJ, Fan H, Karpiak J, Doak A, Sali A, Shoichet BK, Wells JA.

J Med Chem. 2015 Oct 22;58(20):8285-8291. doi: 10.1021/acs.jmedchem.5b01216. Epub 2015 Oct 12.


Discovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods.

Kroon E, Schulze JO, Süß E, Camacho CJ, Biondi RM, Dömling A.

Angew Chem Int Ed Engl. 2015 Nov 16;54(47):13933-6. doi: 10.1002/anie.201506310. Epub 2015 Sep 4.


Direct and Propagated Effects of Small Molecules on Protein-Protein Interaction Networks.

Cesa LC, Mapp AK, Gestwicki JE.

Front Bioeng Biotechnol. 2015 Aug 24;3:119. doi: 10.3389/fbioe.2015.00119. eCollection 2015. Review.


One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.

Fischer M, Shoichet BK, Fraser JS.

Chembiochem. 2015 Jul 27;16(11):1560-4. doi: 10.1002/cbic.201500196. Epub 2015 Jun 15.


Ainsliadimer A selectively inhibits IKKα/β by covalently binding a conserved cysteine.

Dong T, Li C, Wang X, Dian L, Zhang X, Li L, Chen S, Cao R, Li L, Huang N, He S, Lei X.

Nat Commun. 2015 Mar 27;6:6522. doi: 10.1038/ncomms7522.


Discovery of multiple hidden allosteric sites by combining Markov state models and experiments.

Bowman GR, Bolin ER, Hart KM, Maguire BC, Marqusee S.

Proc Natl Acad Sci U S A. 2015 Mar 3;112(9):2734-9. doi: 10.1073/pnas.1417811112. Epub 2015 Feb 17.


Ten things you should know about protein kinases: IUPHAR Review 14.

Fabbro D, Cowan-Jacob SW, Moebitz H.

Br J Pharmacol. 2015 Jun;172(11):2675-700. doi: 10.1111/bph.13096. Epub 2015 Mar 24. Review.


A small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.

Rettenmaier TJ, Sadowsky JD, Thomsen ND, Chen SC, Doak AK, Arkin MR, Wells JA.

Proc Natl Acad Sci U S A. 2014 Dec 30;111(52):18590-5. doi: 10.1073/pnas.1415365112. Epub 2014 Dec 17.


Signal transduction: From the atomic age to the post-genomic era.

Thorner J, Hunter T, Cantley LC, Sever R.

Cold Spring Harb Perspect Biol. 2014 Oct 30;6(12):a022913. doi: 10.1101/cshperspect.a022913. Review.


Small-molecule inhibitors of protein-protein interactions: progressing toward the reality.

Arkin MR, Tang Y, Wells JA.

Chem Biol. 2014 Sep 18;21(9):1102-14. doi: 10.1016/j.chembiol.2014.09.001. Review.


Dissecting allosteric effects of activator-coactivator complexes using a covalent small molecule ligand.

Wang N, Lodge JM, Fierke CA, Mapp AK.

Proc Natl Acad Sci U S A. 2014 Aug 19;111(33):12061-6. doi: 10.1073/pnas.1406033111. Epub 2014 Jul 21.


FP Tethering: a screening technique to rapidly identify compounds that disrupt protein-protein interactions.

Lodge JM, Rettenmaier TJ, Wells JA, Pomerantz WC, Mapp AK.

Medchemcomm. 2014 Mar 1;5:370-375.


A unified view of "how allostery works".

Tsai CJ, Nussinov R.

PLoS Comput Biol. 2014 Feb 6;10(2):e1003394. doi: 10.1371/journal.pcbi.1003394. eCollection 2014 Feb.


K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.

Ostrem JM, Peters U, Sos ML, Wells JA, Shokat KM.

Nature. 2013 Nov 28;503(7477):548-51. doi: 10.1038/nature12796. Epub 2013 Nov 20.


PDK1 inhibitors.

Barile E, De SK, Pellecchia M.

Pharm Pat Anal. 2012 May;1(2):145-63. doi: 10.4155/ppa.12.17. Review.

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