Protein Structure (X-ray) Laboratory


Weerawarna, P.M., Kim, Y., Galasiti Kankanamalage, A.C., Damalanka, V.C., Lushington, G.H., Alliston, K.R., Mehzabeen, N., Battaile, K.P., Lovell, S., Chang, K.O., Groutas, W.C. (2016) Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.  Eur. J. Med. Chem. 119:300-18. PMID:  27235842. PMC4916972 [Available on 2017-08-25]

Budiardjo, S.J., Licknack, T.J., Cory, M.B., Kapros, D., Roy, A., Lovell, S., Douglas, J., Karanicolas, J. (2016) Full and partial agonism of a designed enzyme switch.  ACS Synth. Biol. [Epub ahead of print]  PMID:  27389009 [PubMed - as supplied by publisher]

Kumar, R., Qi, Y., Matsumura, H., Lovell, S., Yao, H., Battaile, K.P., Im, W., Moënne-Loccoz, P., Rivera, M. (2016) Replacing Arginine 33 for Alanine in the hemophore HasA from Pseudomonas aeruginosa causes closure of the H32 loop in the apo-protein.  Biochemistry. 55(18):2622-31. PMID: 27074415 [PubMed - in process]

O'Neil, P., Lovell, S., Mehzabeen, N., Battaile, K., Biswas, I. (2016) Crystal structure of histone-like protein from Streptococcus mutans refined to 1.9 Å resolution. Acta Crystallogr. F Struct. Biol. Commun. 72(Pt 4):257-62.  PMID:  27050257 PMC4822980 [Available on 2017-04-01]

Damalanka, V.C., Kim, Y., Alliston, K.R., Weerawarna, P.M., Galasiti Kankanamalage, A.C., Lushington, G.H., Mehzabeen, N., Battaile, K.P., Lovell, S., Chang, K.O., Groutas, W.C.  (2016) Oxadiazole-based cell permeable macrocyclic transition state inhibitors of Norovirus 3CL Protease. J. Med. Chem. 59(5):1899-913. PMID:  26823007

Wang, Y., Yao, H., Cheng, Y., Lovell, S., Battaile, K.P., Midaugh, C.R., Rivera, M. (2015) Characterization of the Bacterioferritin/Bacterioferritin associated Ferredoxin protein-protein interaction in solution and determination of binding energy hot spots. Biochemistry. 54(40):6162-75. PMID:  26368531 PMC4708090

Barta, M.L., Battaile, K.P., Lovell, S., Hefty, P.S. (2015) Hypothetical protein CT398 (CdsZ) interacts with σ(54) (RpoN)-holoenzyme and the type III secretion export apparatus in Chlamydia trachomatis. Protein Sci. 24(10):1617-32. PMID:  26173998 PMC4594661

Galasiti Kankanamalage, A.C., Kim, Y., Weerawarna, P.M., Uy, R.A., Damalanka, V.C., Mandadapu, S.R., Alliston, K.R., Mehzabeen, N., Battaile, K.P., Lovell, S., Chang, K.O., Groutas, W.C. (2015) Structure-guided design and optimization of dipeptidyl inhibitors of norovirus 3CL protease. Structure-activity relationships and biochemical, X-ray crystallographic, cell-based, and in vivo studies.   J. Med. Chem. 58(7):3144-55.  PMID:  25761614. PMC4484267

Yao, H., Rui, H., Kumar, R., Eshelman, K., Lovell, S., Battaile, K.P., Im, W., Rivera, M. (2015) Concerted Motions Networking Pores and Distant Ferroxidase Centers Enable Bacterioferritin Function and Iron Traffic. Biochemistry. 54(8):1611-27. PMID:  25640193. PMCID:  PMC4496005

Zhang, X., Meekins, D.A, An, C., Zolkiewski, M., Battaile, K.P., Kanost, M.R., Lovell, S., Michel, K. (2015) Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae. J. Biol. Chem. 290(5):2946-56. PMID: 25525260  PMCID: PMC4317006.

Kemege, K.E., Hickey, J.M., Barta, M.L., Wickstrum, J., Balwalli, N., Lovell, S., Battaile, K.P., Hefty, P.S. (2015) Chlamydia trachomatis protein CT009 is a structural and functional homolog to the key morphogenesis component RodZ and interacts with division septal plane localized MreB. Mol Microbiol. 95(3):365-82. doi: 10.1111/mmi.12855. Epub 2014 Dec 8. PMID: 25382739 [PubMed - in process].

Barta, M.L., Thomas, K., Yuan, H., Lovell, S., Battaile, K.P., Schramm, V.L., Hefty, P.S. (2014) Structural and biochemical characterization of Chlamydia trachomatis hypothetical protein CT263 supports that menaquinone synthesis occurs through the futalosine pathway. J. Biol. Chem. 289(46):32214-29. PMID: 25253688. PMCID: PMC4231696.

Borrego-Diaz, E., Powers, B.C., Azizov, V., Lovell, S., Reyes, R., Chapman, B., Tawfik, O., McGregor, D., Diaz, F.J., Wang, X., Veldhuizen, P.V. (2014) A potential regulatory loop between Lin28B:miR‑212 in androgen-independent prostate cancer. Int. J. Oncol. 45(6):2421-9. PMID: 25201220  PMCID: PMC4215582.

Valasani, K.R., Carlson, E.A., Battaile, K.P., Bisson, A., Wang, C., Lovell, S., ShiDu, Yan. S. (2014) High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules. Acta Crystallogr F Struct Biol Commun. 2014 Jun;70(Pt 6):717-22.  PMID: 24915078  PMCID: PMC4051522.

Singh, C.R., Lovell, S., Mehzabeen, N., Chowdhury, W.Q., Geanes, E.S., Battaile, K.P., Roelofs, J. (2014) 1.15 Å resolution structure of the proteasome-assembly chaperone Nas2 PDZ domain. Acta Crystallogr. F Struct. Biol. Commun. 70(Pt 4):418-23. PMID: 24699731  PMCID: PMC3976055.

Kumar, R., Matsumura, H., Lovell, S., Yao, H., Rodríguez, J.C., Battaile, K.P., Moënne-Loccoz, P., Rivera, M. (2014) Replacing the axial ligand tyrosine 75 or its hydrogen bond partner histidine 83 minimally affects hemin acquisition by the hemophore HasAp from Pseudomonas aeruginosa. Biochemistry. 53(13):2112-25. PMID: 24625274  PMCID: PMC3985777.

Chadegani, F., Lovell, S., Mullangi, V., Miyagi, M., Battaile, K.P., Bann, J.G. (2014) (19)F nuclear magnetic resonance and crystallographic studies of 5-fluorotryptophan-labeled anthrax protective antigen and effects of the receptor on stability. Biochemistry. 53(4):690-701. PMID: 24387629  PMCID: PMC3985773

Kumar, R., Lovell, S., Matsumura, H., Battaile, K. P., Moenne-Loccoz, P., Rivera, M.(2013) The Hemophore HasA from Yersinia pestis (HasAyp) Coorinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change. Biochemistry 52(16):2705-7.  [PubMed - indexed for MEDLINE]

Park, S.,  Li, X., Kim, H.M.,  Singh, C.R., Tian, G.,  Hoyt, M.A.,  Lovell, S., Battaile, K.P.,  Zolkiewski, M., Coffino, P.,  Roelofs, J.,  Cheng, Y., Finley, D. (2013) Reconfiguration of the proteasome during chaperone-mediated assembly. Nature  497(7450):512-6. PMID 23644457 PMC3687086

Pang, X.Y., Cao, J., Addington, L., Lovell, S., Battaile, K.P., Zhang, N., Rao, J.L., Dennis, E.A., Moise, A.R.(2012) Structure/function relationships of adipose phospholipase A2 containing a cys-his-his catalytic triad. J. Biol. Chem. 287(42):35260-74.  PMC3471684

Yao, H., Wang, Y., Lovell, S., Kumar, R., Ruvinsky, A.M., Battaile, K.P., Vakser, I.A., Rivera, M. (2012) The structure of the BfrB-Bfd complex reveals protein-protein interactions enabling iron release from bacterioferritin. J. Am. Chem. Soc. 134(32):13470-81.  PMC3428730

An, C., Hiromasa, Y., Zhang, X., Lovell, S., Zolkiewski, M., Tomich, J.M., Michel, K. (2012) Biochemical characterization of Anopheles gambiae SRPN6, a malaria parasite invasion marker in mosquitoes. PLoS One 7(11):e48689.  PMC3494705

Kim. Y., Lovell. S., Tiew, K.C., Mandadapu, S.R., Alliston, K.R., Battaile, K.P., Groutas, W.C., Chang, K.O. (2012) Broad-spectrum antivirals against 3C or 3C-like proteases of picornaviruses, noroviruses, and coronaviruses. J. Virol. 86(21):11754-62. PMC3486288

Park, K.T., Wu, W., Lovell, S., Lutkenhaus, J.(2012) Mechanism of the asymmetric activation of the MinD ATPase by MinE. Mol. Microbiol. 85(2):271-81. PMC3376909

Thorne, N., Shen, M., Lea, W.A., Simeonov, A., Lovell, S., Auld, D.S., Inglese, J.(2012) Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter. Chem. Biol. 19(8):1060-72. PMC3449281

Deckert, K., Budiardjo, S.J., Brunner, L.C., Lovell, S.W., Karanicolas, J.(2012) Designing allosteric control into enzymes by chemical rescue structure.  JACS 134(24):10055-60. PMC3381609

Rajapaksha, M., Lovell, S., Janowiak, B.E., Andra, K.K., Battaile, K.P., Bann, J.G. (2012) pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2. Protein Sci.  21(10):1467-80. PMC3323776

Yao, H., Jepkorir, G., Lovell, S.,  Nama, P.V., Saroja Weeratunga, S., Battaile, K.P.,  Rivera,  M.  (2011) Two distinct ferritin-like molecules in Pseudomonas aeruginosa: The product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry  50: 5236-5248.  PMC3130351

An, C., Lovell, S.,  Kanost, M.R., Battaile, K.P., Michel, K. (2011) Crystal structure of native Anopheles gambiae Serpin-2, a negative regulator of melanization in mosquitoes. Proteins 1999-2003. PMC3092802

Cruz, P.G., Auld, D.S., Schultz, P.J., Lovell, S., Battaile, K.P., MacArthur, R., Shen, M., Tamayo-Castillo, G., Inglese, J., Sherman, D.H. (2011) Titration-based screening for evaluation of natural product extracts: Identification of an aspulvinone family of luciferase inhibitors. Chem. Biol. 18(11):1442-52.

Kemege, K.E., Hickey, J.M., Lovell, S., Battaile, K.P., Zhang, Y., Hefty, P.S. (2011) Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes. J. Bacteriol. 193(23):6517-28.

Hickey, J.M., Lovell, S., Battaile, K.P., Hu, L., Middaugh, C.R., Hefty, P.S. (2011) Atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within OmpR/PhoB subfamily. J. Biol. Chem. 286(37):32606-16.

Yao H, Jepkorir G, Lovell S, Nama PV, Weeratunga S, Battaile KP, Rivera M. (2011) Two distinct Ferritin-like molecules in Pseudomonas aeruginosa: The product of the bfrA gene is a bacterial Ferritin (FtnA) and not a Bacterioferritin (Bfr). Biochemistry 50(23):5236-48.

An, C., Lovell, S., Kanost, M.R., Battaile, K.P., Michel, K. (2011) Crystal structure of native Anopheles gambiae serpin-2, a negative regulator of melanization in mosquitoes. Proteins 79(6):1999-2003.

Chatterjee, S., Zhong, D., Nordhues, B.A., Battaile, K.P., Lovell, S., De Guzman, R.N., The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci. (2011) 20(1):75-86.

Wimalasena, D.S., Janowiak, B.E., Lovell, S., Miyagi, M., Sun, J., Zhou, H., Hajduch, J., Poopu, C., Kirk, K.L., Battaile, K.P., Bann, J.G. (2010) Evidence that histidine protonation of receptor-bound anthrax protective antigen is a trigger for pore formation. Biochemistry 49(33):6973-83.

Deng, B., Parthasarathy, S., Wang, W., Gibney, B.R., Battaile, K.P., Lovell, S., Benson, D.R., Zhu, H. (2010) Study of the individual cytochrome b5 and cytochrome b5 reductase domains of Ncb5or reveals a unique heme pocket and a possible role of the CS domain. J. Biol. Chem.  285(39):30181-91.

Jepkorir, G., Rodríguez, J.C., Rui, H., Im, W., Lovell, S., Battaile, K.P., Alontaga, A.Y., Yukl, E.T., Moënne-Loccoz, P., Rivera, M. (2010) Structural, NMR spectroscopic, and computational investigation of hemin loading in the hemophore HasAp from Pseudomonas aeruginosa. J. Am. Chem. Soc.132(28):9857-72.

Auld, D.S., Lovell, S., Thorne, N., Lea, W.A., Maloney, D.J., Shen, M., Rai, G., Battaile, K.P., Thomas, C.J., Simeonov, A., Hanzlik, R.P., Inglese, J. (2010) Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc. Natl. Acad. Sci. U S A  107(11):4878-83.

Weeratunga, S.K., Lovell, S., Yao, H., Battaile, K.P., Fischer, C.J., Gee, C.E., Rivera, M. (2010) Structural studies of bacterioferritin B from Pseudomonas aeruginosa suggest a gating mechanism for iron uptake via the ferroxidase center. Biochemistry 49(6):1160-75.

Williams, A.S., Lovell, S., Anbanandam, A., El-Chami, R., Bann, J.G. (2009) Domain 4 of the anthrax protective antigen maintains structure and binding to the host receptor CMG2 at low pH. Protein Sci., 18: 2277-2286.

Weeratunga, S.K., Gee, C.E., Lovell, S., Zeng, Y., Woodin, C.L., Rivera, M. (2009) Binding of Pseudomonas aeruginosa apobacterioferritin-associated ferredoxin to bacterioferritin B promotes heme mediation of electron delivery and mobilization of core mineral iron. Biochemistry 48: 7420–7431.ardioides simplex.