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Crystal structures of the naturally fused CS and cytochrome b5 reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+ nicotinamide ring.

Benson DR, Lovell S, Mehzabeen N, Galeva N, Cooper A, Gao P, Battaile KP, Zhu H.

Acta Crystallogr D Struct Biol. 2019 Jul 1;75(Pt 7):628-638. doi: 10.1107/S205979831900754X. Epub 2019 Jun 26.


Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.

Punchi Hewage AND, Yao H, Nammalwar B, Gnanasekaran KK, Lovell S, Bunce RA, Eshelman K, Phaniraj SM, Lee MM, Peterson BR, Battaile KP, Reitz AB, Rivera M.

J Am Chem Soc. 2019 May 22;141(20):8171-8184. doi: 10.1021/jacs.9b00394. Epub 2019 May 9.


Crystal Structure of VapBC-1 from Nontypeable Haemophilus influenzae and the Effect of PIN Domain Mutations on Survival during Infection.

Molinaro AL, Kashipathy MM, Lovell S, Battaile KP, Coussens NP, Shen M, Daines DA.

J Bacteriol. 2019 May 22;201(12). pii: e00026-19. doi: 10.1128/JB.00026-19. Print 2019 Jun 15.


Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.

Galasiti Kankanamalage AC, Weerawarna PM, Rathnayake AD, Kim Y, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC.

Proteins. 2019 Jul;87(7):579-587. doi: 10.1002/prot.25682. Epub 2019 Apr 1.


Crystal structure of human mitochondrial trifunctional protein, a fatty acid β-oxidation metabolon.

Xia C, Fu Z, Battaile KP, Kim JP.

Proc Natl Acad Sci U S A. 2019 Mar 26;116(13):6069-6074. doi: 10.1073/pnas.1816317116. Epub 2019 Mar 8.


Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.

Wijerathne H, Yao H, Wang Y, Lovell S, Battaile KP, Rivera M.

Biochemistry. 2018 Sep 25;57(38):5533-5543. doi: 10.1021/acs.biochem.8b00823. Epub 2018 Sep 13.


Using disruptive insertional mutagenesis to identify the in situ structure-function landscape of the Shigella translocator protein IpaB.

Barta ML, Tachiyama S, Muthuramalingam M, Arizmendi O, Villanueva CE, Ramyar KX, Geisbrecht BV, Lovell S, Battaile KP, Picking WL, Picking WD.

Protein Sci. 2018 Aug;27(8):1392-1406. doi: 10.1002/pro.3428. Epub 2018 May 3.


Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.

Galasiti Kankanamalage AC, Kim Y, Damalanka VC, Rathnayake AD, Fehr AR, Mehzabeen N, Battaile KP, Lovell S, Lushington GH, Perlman S, Chang KO, Groutas WC.

Eur J Med Chem. 2018 Apr 25;150:334-346. doi: 10.1016/j.ejmech.2018.03.004. Epub 2018 Mar 6.


Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.

Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Rathnayake AD, Mehzabeen N, Battaile KP, Lovell S, Nguyen HN, Lushington GH, Chang KO, Groutas WC.

Eur J Med Chem. 2018 Jan 1;143:881-890. doi: 10.1016/j.ejmech.2017.12.014. Epub 2017 Dec 6.


Structural characterization of the Man5 glycoform of human IgG3 Fc.

Shah IS, Lovell S, Mehzabeen N, Battaile KP, Tolbert TJ.

Mol Immunol. 2017 Dec;92:28-37. doi: 10.1016/j.molimm.2017.10.001. Epub 2017 Oct 12.


Single-domain antibodies pinpoint potential targets within Shigella invasion plasmid antigen D of the needle tip complex for inhibition of type III secretion.

Barta ML, Shearer JP, Arizmendi O, Tremblay JM, Mehzabeen N, Zheng Q, Battaile KP, Lovell S, Tzipori S, Picking WD, Shoemaker CB, Picking WL.

J Biol Chem. 2017 Oct 6;292(40):16677-16687. doi: 10.1074/jbc.M117.802231. Epub 2017 Aug 25.


Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.

Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC.

Eur J Med Chem. 2017 Feb 15;127:41-61. doi: 10.1016/j.ejmech.2016.12.033. Epub 2016 Dec 21.


Crystal structure of Staphylococcus aureus Zn-glyoxalase I: new subfamily of glyoxalase I family.

Chirgadze YN, Boshkova EA, Battaile KP, Mendes VG, Lam R, Chan TSY, Romanov V, Pai EF, Chirgadze NY.

J Biomol Struct Dyn. 2018 Feb;36(2):376-386. doi: 10.1080/07391102.2016.1278038. Epub 2017 Jan 16.


1.45 Å resolution structure of SRPN18 from the malaria vector Anopheles gambiae.

Meekins DA, Zhang X, Battaile KP, Lovell S, Michel K.

Acta Crystallogr F Struct Biol Commun. 2016 Dec 1;72(Pt 12):853-862. Epub 2016 Nov 19.


Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.

Galasiti Kankanamalage AC, Kim Y, Rathnayake AD, Damalanka VC, Weerawarna PM, Doyle ST, Alsoudi AF, Dissanayake DMP, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC.

Eur J Med Chem. 2017 Jan 27;126:502-516. doi: 10.1016/j.ejmech.2016.11.027. Epub 2016 Nov 14.


1.65 Å resolution structure of the AraC-family transcriptional activator ToxT from Vibrio cholerae.

Li J, Wehmeyer G, Lovell S, Battaile KP, Egan SM.

Acta Crystallogr F Struct Biol Commun. 2016 Sep;72(Pt 9):726-31. doi: 10.1107/S2053230X1601298X. Epub 2016 Aug 26.


Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.

Weerawarna PM, Kim Y, Galasiti Kankanamalage AC, Damalanka VC, Lushington GH, Alliston KR, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC.

Eur J Med Chem. 2016 Aug 25;119:300-18. doi: 10.1016/j.ejmech.2016.04.013. Epub 2016 Apr 25.


Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.

Kumar R, Qi Y, Matsumura H, Lovell S, Yao H, Battaile KP, Im W, Moënne-Loccoz P, Rivera M.

Biochemistry. 2016 May 10;55(18):2622-31. doi: 10.1021/acs.biochem.6b00239. Epub 2016 Apr 28.


Spectral X-Ray Diffraction using a 6 Megapixel Photon Counting Array Detector.

Muir RD, Pogranichniy NR, Muir JL, Sullivan SZ, Battaile KP, Mulichak AM, Toth SJ, Keefe LJ, Simpson GJ.

Proc SPIE Int Soc Opt Eng. 2015 Mar 12;9401:940109.


Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.

Damalanka VC, Kim Y, Alliston KR, Weerawarna PM, Galasiti Kankanamalage AC, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC.

J Med Chem. 2016 Mar 10;59(5):1899-913. doi: 10.1021/acs.jmedchem.5b01464. Epub 2016 Feb 8.


Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.

Wang Y, Yao H, Cheng Y, Lovell S, Battaile KP, Midaugh CR, Rivera M.

Biochemistry. 2015 Oct 13;54(40):6162-75. doi: 10.1021/acs.biochem.5b00937. Epub 2015 Sep 25.


Hypothetical protein CT398 (CdsZ) interacts with σ(54) (RpoN)-holoenzyme and the type III secretion export apparatus in Chlamydia trachomatis.

Barta ML, Battaile KP, Lovell S, Hefty PS.

Protein Sci. 2015 Oct;24(10):1617-32. doi: 10.1002/pro.2746. Epub 2015 Aug 6.


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.

Galasiti Kankanamalage AC, Kim Y, Weerawarna PM, Uy RA, Damalanka VC, Mandadapu SR, Alliston KR, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC.

J Med Chem. 2015 Apr 9;58(7):3144-55. doi: 10.1021/jm5019934. Epub 2015 Mar 19.


The structure of SAV1646 from Staphylococcus aureus belonging to a new `ribosome-associated' subfamily of bacterial proteins.

Chirgadze YN, Clarke TE, Romanov V, Kisselman G, Wu-Brown J, Soloveychik M, Chan TS, Gordon RD, Battaile KP, Pai EF, Chirgadze NY.

Acta Crystallogr D Biol Crystallogr. 2015 Feb;71(Pt 2):332-7. doi: 10.1107/S1399004714025619. Epub 2015 Jan 23.


Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.

Yao H, Rui H, Kumar R, Eshelman K, Lovell S, Battaile KP, Im W, Rivera M.

Biochemistry. 2015 Mar 3;54(8):1611-27. doi: 10.1021/bi501255r. Epub 2015 Feb 17.


Structural and inhibitory effects of hinge loop mutagenesis in serpin-2 from the malaria vector Anopheles gambiae.

Zhang X, Meekins DA, An C, Zolkiewski M, Battaile KP, Kanost MR, Lovell S, Michel K.

J Biol Chem. 2015 Jan 30;290(5):2946-56. doi: 10.1074/jbc.M114.625665. Epub 2014 Dec 17.


Chlamydia trachomatis protein CT009 is a structural and functional homolog to the key morphogenesis component RodZ and interacts with division septal plane localized MreB.

Kemege KE, Hickey JM, Barta ML, Wickstrum J, Balwalli N, Lovell S, Battaile KP, Hefty PS.

Mol Microbiol. 2015 Feb;95(3):365-82. doi: 10.1111/mmi.12855. Epub 2014 Dec 8.


Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.

Qiu W, Lam R, Voytyuk O, Romanov V, Gordon R, Gebremeskel S, Vodsedalek J, Thompson C, Beletskaya I, Battaile KP, Pai EF, Rottapel R, Chirgadze NY.

Acta Crystallogr D Biol Crystallogr. 2014 Oct;70(Pt 10):2740-53. doi: 10.1107/S1399004714017660. Epub 2014 Sep 27.


Structural and biochemical characterization of Chlamydia trachomatis hypothetical protein CT263 supports that menaquinone synthesis occurs through the futalosine pathway.

Barta ML, Thomas K, Yuan H, Lovell S, Battaile KP, Schramm VL, Hefty PS.

J Biol Chem. 2014 Nov 14;289(46):32214-29. doi: 10.1074/jbc.M114.594325. Epub 2014 Sep 24.


Linear fitting of multi-threshold counting data with a pixel-array detector for spectral X-ray imaging.

Muir RD, Pogranichney NR, Muir JL, Sullivan SZ, Battaile KP, Mulichak AM, Toth SJ, Keefe LJ, Simpson GJ.

J Synchrotron Radiat. 2014 Sep;21(Pt 5):1180-7. doi: 10.1107/S1600577514014167. Epub 2014 Aug 15.


High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules.

Valasani KR, Carlson EA, Battaile KP, Bisson A, Wang C, Lovell S, ShiDu Yan S.

Acta Crystallogr F Struct Biol Commun. 2014 Jun;70(Pt 6):717-22. doi: 10.1107/S2053230X14009480. Epub 2014 May 24.


1.15 Å resolution structure of the proteasome-assembly chaperone Nas2 PDZ domain.

Singh CR, Lovell S, Mehzabeen N, Chowdhury WQ, Geanes ES, Battaile KP, Roelofs J.

Acta Crystallogr F Struct Biol Commun. 2014 Apr;70(Pt 4):418-23. doi: 10.1107/S2053230X14003884. Epub 2014 Mar 25.


Structural insights into Noonan/LEOPARD syndrome-related mutants of protein-tyrosine phosphatase SHP2 (PTPN11).

Qiu W, Wang X, Romanov V, Hutchinson A, Lin A, Ruzanov M, Battaile KP, Pai EF, Neel BG, Chirgadze NY.

BMC Struct Biol. 2014 Mar 14;14:10. doi: 10.1186/1472-6807-14-10.


Replacing the axial ligand tyrosine 75 or its hydrogen bond partner histidine 83 minimally affects hemin acquisition by the hemophore HasAp from Pseudomonas aeruginosa.

Kumar R, Matsumura H, Lovell S, Yao H, Rodríguez JC, Battaile KP, Moënne-Loccoz P, Rivera M.

Biochemistry. 2014 Apr 8;53(13):2112-25. doi: 10.1021/bi500030p. Epub 2014 Mar 26.


(19)F nuclear magnetic resonance and crystallographic studies of 5-fluorotryptophan-labeled anthrax protective antigen and effects of the receptor on stability.

Chadegani F, Lovell S, Mullangi V, Miyagi M, Battaile KP, Bann JG.

Biochemistry. 2014 Feb 4;53(4):690-701. doi: 10.1021/bi401405s. Epub 2014 Jan 15.


Chlamydia trachomatis CT771 (nudH) is an asymmetric Ap4A hydrolase.

Barta ML, Lovell S, Sinclair AN, Battaile KP, Hefty PS.

Biochemistry. 2014 Jan 14;53(1):214-24. doi: 10.1021/bi401473e. Epub 2013 Dec 31.


The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation.

Xia Y, DiPrimio N, Keppel TR, Vo B, Fraser K, Battaile KP, Egan C, Bystroff C, Lovell S, Weis DD, Anderson JC, Karanicolas J.

J Am Chem Soc. 2013 Dec 18;135(50):18840-9. doi: 10.1021/ja407644b. Epub 2013 Dec 6.


Structure of CT584 from Chlamydia trachomatis refined to 3.05 Å resolution.

Barta ML, Hickey J, Kemege KE, Lovell S, Battaile KP, Hefty PS.

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2013 Nov;69(Pt 11):1196-201. doi: 10.1107/S1744309113027371. Epub 2013 Oct 26.


Physicochemical characterization of a thermostable alcohol dehydrogenase from Pyrobaculum aerophilum.

Vitale A, Thorne N, Lovell S, Battaile KP, Hu X, Shen M, D'Auria S, Auld DS.

PLoS One. 2013 Jun 5;8(6):e63828. doi: 10.1371/journal.pone.0063828. Print 2013.


Structure of the Yersinia pestis tip protein LcrV refined to 1.65 Å resolution.

Chaudhury S, Battaile KP, Lovell S, Plano GV, De Guzman RN.

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2013 May 1;69(Pt 5):477-81. doi: 10.1107/S1744309113008579. Epub 2013 Apr 27.


Reconfiguration of the proteasome during chaperone-mediated assembly.

Park S, Li X, Kim HM, Singh CR, Tian G, Hoyt MA, Lovell S, Battaile KP, Zolkiewski M, Coffino P, Roelofs J, Cheng Y, Finley D.

Nature. 2013 May 23;497(7450):512-6. doi: 10.1038/nature12123. Epub 2013 May 5.


Towards protein-crystal centering using second-harmonic generation (SHG) microscopy.

Kissick DJ, Dettmar CM, Becker M, Mulichak AM, Cherezov V, Ginell SL, Battaile KP, Keefe LJ, Fischetti RF, Simpson GJ.

Acta Crystallogr D Biol Crystallogr. 2013 May;69(Pt 5):843-51. doi: 10.1107/S0907444913002746. Epub 2013 Apr 19.


Crystal structure of the CN-hydrolase SA0302 from the pathogenic bacterium Staphylococcus aureus belonging to the Nit and NitFhit Branch of the nitrilase superfamily.

Gordon RD, Qiu W, Romanov V, Lam K, Soloveychik M, Benetteraj D, Battaile KP, Chirgadze YN, Pai EF, Chirgadze NY.

J Biomol Struct Dyn. 2013 Oct;31(10):1057-65. doi: 10.1080/07391102.2012.719111. Epub 2012 Oct 2.


The hemophore HasA from Yersinia pestis (HasAyp) coordinates hemin with a single residue, Tyr75, and with minimal conformational change.

Kumar R, Lovell S, Matsumura H, Battaile KP, Moënne-Loccoz P, Rivera M.

Biochemistry. 2013 Apr 23;52(16):2705-7. doi: 10.1021/bi400280z. Epub 2013 Apr 11.


A conserved spiral structure for highly diverged phage tail assembly chaperones.

Pell LG, Cumby N, Clark TE, Tuite A, Battaile KP, Edwards AM, Chirgadze NY, Davidson AR, Maxwell KL.

J Mol Biol. 2013 Jul 24;425(14):2436-49. doi: 10.1016/j.jmb.2013.03.035. Epub 2013 Mar 28.


Structure/function relationships of adipose phospholipase A2 containing a cys-his-his catalytic triad.

Pang XY, Cao J, Addington L, Lovell S, Battaile KP, Zhang N, Rao JL, Dennis EA, Moise AR.

J Biol Chem. 2012 Oct 12;287(42):35260-74. doi: 10.1074/jbc.M112.398859. Epub 2012 Aug 25.


Broad-spectrum antivirals against 3C or 3C-like proteases of picornaviruses, noroviruses, and coronaviruses.

Kim Y, Lovell S, Tiew KC, Mandadapu SR, Alliston KR, Battaile KP, Groutas WC, Chang KO.

J Virol. 2012 Nov;86(21):11754-62. doi: 10.1128/JVI.01348-12. Epub 2012 Aug 22.


pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2.

Rajapaksha M, Lovell S, Janowiak BE, Andra KK, Battaile KP, Bann JG.

Protein Sci. 2012 Oct;21(10):1467-80. doi: 10.1002/pro.2136. Epub 2012 Aug 22.


The structure of the BfrB-Bfd complex reveals protein-protein interactions enabling iron release from bacterioferritin.

Yao H, Wang Y, Lovell S, Kumar R, Ruvinsky AM, Battaile KP, Vakser IA, Rivera M.

J Am Chem Soc. 2012 Aug 15;134(32):13470-81. doi: 10.1021/ja305180n. Epub 2012 Aug 1.


Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors.

Cruz PG, Auld DS, Schultz PJ, Lovell S, Battaile KP, MacArthur R, Shen M, Tamayo-Castillo G, Inglese J, Sherman DH.

Chem Biol. 2011 Nov 23;18(11):1442-52. doi: 10.1016/j.chembiol.2011.08.011.

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