Protein Structure (X-ray) Laboratory


Damalanka, V.C., Kim, Y., Galasiti Kankanamalage, A.C., Rathnayake, A.D., Mehzabeen, N., Battaile, K.P., Lovell, S., Nguyen, H.N., Lushington, G.H., Chang, K.O., Groutas, W.C. (2018) Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.  Eur. J. Med. Chem. 143:881-890.   PMID: 29227928  PMCID:  PMC5737831

Shah, I.S., Lovell, S., Mehzabeen, N., Battaile, K.P., Tolbert, T.J. (2017)  Structural characterization of the Man5 glycoform of human IgG3 Fc. Mol. Immunol. 92:28-37. doi: 10.1016/j.molimm.2017.10.001. [Epub ahead of print] PMID:  29031045

Barta, M.L., Shearer, J.P., Arizmendi, O., Tremblay, J.M., Mehzabeen, N., Zheng, Q., Battaile, K.P., Lovell, S., Tzipori, S., Picking, W.D., Shoemaker, C.B., Picking, W.L. (2017) Single-domain antibodies pinpoint potential targets within Shigella invasion plasmid antigen D of the needle tip complex for inhibition of type III secretion. J. Biol. Chem.  292(40):16677-16687. doi: 10.1074/jbc.M117.802231. Epub 2017 Aug 25.  PMID: 28842484  PMCID: PMC5633129  [Available on 2018-10-06]

Yu, H., Dranchak, P., Li, Z., MacArthur, R., Munson, M.S., Mehzabeen, N., Baird, N.J., Battaile, K.P., Ross, D., Lovell, S., Carlow, C.K., Suga, H., Inglese, J. (2017) Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat. Commun. 2017 Apr 3;8:14932. doi: 10.1038/ncomms14932.  PMCID: PMC5382265 

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. PMCID: PMC4916972

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. 5(12):1475-1484. PMCID: PMC5161622

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. PMCID: PMC5550100

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.  PMCID: PMC4822980 

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. PMCID: PMC5156532

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. PMCID: 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. PMCID: 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.  PMCID: 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. 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. 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. PMCID: PMC4485377

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. 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. 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.  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. 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. 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. 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.  PMCID: PMC4486319

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. PMCID: 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.  PMCID: 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.  PMCID: 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.  PMCID: 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. PMCID: 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.PMCID: 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. PMCID: 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. PMCID: 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. PMCID: 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.  PMCID: 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. PMCID: 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.  PMCID: PMC3225805

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.  PMCID: PMC3232896

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. PMCID: PMC3173177

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. PMCID: 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 79(6):1999-2003.  PMCID: PMC3092802

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. PMCID: PMC3047063

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.  PMCID: PMC2924283

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. PMCID: PMC2943328

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. PMCID: PMC2948407

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.  PMCID: PMC2841876

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. PMCID: PMC2852880

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.  PMCID: PMC2788282

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.  PMCID: PMC2737084