Category: All Publications

Slow Unfolded-State Structuring in Acyl-CoA Binding Protein Folding Revealed by Simulation and Experiment

Voelz, V.A., Jager, M., Yao, S., Chen, Y., Zhu, L., Waldauer, S.A., Bowman, G.R., Friedrichs, M., Bakajin, O., Lapidus, L.J., Weiss, S., and Pande, V.S.
Slow Unfolded-State Structuring in Acyl-CoA Binding Protein Folding Revealed by Simulation and Experiment
J Am Chem Soc 134:12565-12577. (2012). (Abstract)

Combinatorial small-molecule therapy prevents uropathogenic Escherichia coli catheter-associated urinary tract infections in mice.

Guiton P.S., Cusumano C.K., Kline K.A., Dodson K.W., Han Z., Janetka J.W., Henderson J.P., Caparon M.G., & Hultgren S.J. (2012). “Combinatorial small-molecule therapy prevents uropathogenic Escherichia coli catheter-associated urinary tract infections in mice.” Antimicrob Agents Chemother. 2012 Sep;56(9):4738-45. doi: 10.1128/AAC.00447-12. Epub 2012 Jun 25.

Discovery of checkpoint kinase inhibitor (S)-5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by structure-based design and optimization of thiophenecarboxamide ureas.

Oza V., Ashwell S., Almeida L., Brassil P., Breed J., Deng C., Gero T., Grondine M., Horn C., Ioannidis S., Liu D., Lyne P., Newcombe N., Pass M., Read J., Ready S., Rowsell S., Su M., Toader D., Vasbinder M., Yu D., Yu Y., Xue Y., Zabludoff S., and Janetka J. (2012) “Discovery of checkpoint kinase inhibitor (S)-5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by structure-based design and optimization of thiophenecarboxamide ureas.” J Med Chem. 2012 Jun 14;55(11):5130-42. doi: 10.1021/jm300025r. Epub 2012 Jun 4. (Abstract)

Distinguishing the contribution of type 1 pili from that of other QseB-misregulated factors when QseC is absent during urinary tract infection.

Kostakioti M., Hadjifrangiskou M., Cusumano C.K., Hannan T.J., Janetka J.W., & Hultgren S.J. (2012). “Distinguishing the contribution of type 1 pili from that of other QseB-misregulated factors when QseC is absent during urinary tract infection.” Infect Immun. 2012 Aug;80(8):2826-34. doi: 10.1128/IAI.00283-12. Epub 2012 Jun 4. (Abstract)

Structure of mammalian poly(ADP-ribose) glycohydrolase reveals a flexible tyrosine clasp as a substrate-binding element.

Kim I.K., Kiefer J.R., Ho C.M., Stegeman R.A., Classen S., Tainer J.A., & Ellenberger, T. (2012). “Structure of mammalian poly(ADP-ribose) glycohydrolase reveals a flexible tyrosine clasp as a substrate-binding element.” Nat Struct Mol Biol. 2012 May 20;19(6):653-6. doi: 10.1038/nsmb.2305. (Abstract)

Structural differences between apoE3 and apoE4 may be useful in developing therapeutic agents for Alzheimer’s disease.

Frieden C. & Garai K. (2012). “Structural differences between apoE3 and apoE4 may be useful in developing therapeutic agents for Alzheimer’s disease.” Proc Natl Acad Sci U S A. 2012 Jun 5;109(23):8913-8. doi: 10.1073/pnas.1207022109. Epub 2012 May 21. (Abstract)

High resolution crystal structure of rat long chain hydroxy acid oxidase in complex with the inhibitor 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole. Implications for inhibitor specificity and drug design.

Chen Z.W., Vignaud C., Jaafar A., Levy B., Gueritte F., Guenard D., Lederer F., & Mathews F.S. (2012). “High resolution crystal structure of rat long chain hydroxy acid oxidase in complex with the inhibitor 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole. Implications for inhibitor specificity and drug design.” Biochimie. 2012 May;94(5):1172-9. doi: 10.1016/j.biochi.2012.02.003. Epub 2012 Feb 9. (Abstract)

Exploiting a natural conformational switch to engineer an interleukin-2 ‘superkine’

Levin, A.M., Bates, D.L., Ring, A.M., Krieg, C., Lin, J.T., Su, L., Moraga, I., Raeber, M.E., Bowman, G.R., Novick, P., Pande, V.S., Fathman, C.G., Boyman, O. and Garcia, K.C.
Exploiting a natural conformational switch to engineer an interleukin-2 ‘superkine’
Nature 484:529-533. (2012). (Abstract)