6XMK
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![BU of 6xmk by Molmil](/molmil-images/mine/6xmk) | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-06-30 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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6E6S
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![BU of 6e6s by Molmil](/molmil-images/mine/6e6s) | 1.45 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E/K46Y mutant from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | Deposit date: | 2018-07-25 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry, 57, 2018
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3MHZ
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![BU of 3mhz by Molmil](/molmil-images/mine/3mhz) | 1.7A structure of 2-fluorohistidine labeled Protective Antigen | Descriptor: | CALCIUM ION, Protective antigen, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Wimalasena, D.S, Janowiak, B.E, Miyagi, M, Sun, J, Hajduch, J, Pooput, C, Kirk, K.L, Bann, J.G. | Deposit date: | 2010-04-09 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Evidence that histidine protonation of receptor-bound anthrax protective antigen is a trigger for pore formation. Biochemistry, 49, 2010
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5WKL
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![BU of 5wkl by Molmil](/molmil-images/mine/5wkl) | 1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17 | Descriptor: | (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-07-25 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
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5W38
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![BU of 5w38 by Molmil](/molmil-images/mine/5w38) | 1.80A resolution structure of human IgG3 Fc (N392K) | Descriptor: | CITRATE ANION, Immunoglobulin heavy constant gamma 3, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Shah, I, Tolbert, T.J. | Deposit date: | 2017-06-07 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural characterization of the Man5 glycoform of human IgG3 Fc. Mol. Immunol., 92, 2017
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5HL0
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![BU of 5hl0 by Molmil](/molmil-images/mine/5hl0) | Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution | Descriptor: | E3 ubiquitin-protein ligase CBL, SODIUM ION, Sprouty 2 (SPRY2) | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | Deposit date: | 2016-01-14 | Release date: | 2017-01-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution To Be Published
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5HKX
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![BU of 5hkx by Molmil](/molmil-images/mine/5hkx) | Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CBL, SODIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | Deposit date: | 2016-01-14 | Release date: | 2017-01-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution To be published
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2RHO
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![BU of 2rho by Molmil](/molmil-images/mine/2rho) | Synthetic Gene Encoded Bacillus Subtilis FtsZ NCS Dimer with Bound GDP and GTP-gamma-S | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Cell Division Protein ftsZ, GUANOSINE-5'-DIPHOSPHATE | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
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5IBO
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![BU of 5ibo by Molmil](/molmil-images/mine/5ibo) | 1.95A resolution structure of NanoLuc luciferase | Descriptor: | DECANOIC ACID, Oplophorus-luciferin 2-monooxygenase catalytic subunit | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Wood, M.G, Encell, L.P, Wood, K.V. | Deposit date: | 2016-02-22 | Release date: | 2016-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | To be determined To be published
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3MOM
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![BU of 3mom by Molmil](/molmil-images/mine/3mom) | Structure of holo HasAp H32A mutant complexed with imidazole from Pseudomonas aeruginosa to 2.25A Resolution | Descriptor: | Heme acquisition protein HasAp, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Battaile, K.P, Jepkorir, G, Rodriguez, J.C, Rui, H, Im, W, Alontaga, A.Y, Yukl, E, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2010-04-22 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa. J.Am.Chem.Soc., 132, 2010
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3MOL
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![BU of 3mol by Molmil](/molmil-images/mine/3mol) | Structure of dimeric holo HasAp H32A Mutant from Pseudomonas aeruginosa to 1.20A Resolution | Descriptor: | Heme acquisition protein HasAp, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Battaile, K.P, Jepkorir, G, Rodriguez, J.C, Rui, H, Im, W, Alontaga, A.Y, Yukl, E, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2010-04-22 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa. J.Am.Chem.Soc., 132, 2010
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2RHJ
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![BU of 2rhj by Molmil](/molmil-images/mine/2rhj) | Synthetic Gene Encoded Bacillus Subtilis FtsZ with Two Sulfate Ions and Sodium Ion in the Nucleotide Pocket | Descriptor: | ACETATE ION, Cell Division Protein ftsZ, SODIUM ION, ... | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.761 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
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5WEJ
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![BU of 5wej by Molmil](/molmil-images/mine/5wej) | 1.95 A resolution structure of Norovirus 3CL protease in complex with a dipeptidyl oxazolidinone-based inhibitor | Descriptor: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide, Genome polyprotein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Rathnayake, A.D, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-07-10 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease. Eur J Med Chem, 143, 2017
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2RHH
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![BU of 2rhh by Molmil](/molmil-images/mine/2rhh) | Synthetic Gene Encoded Bacillus Subtilis FtsZ with Bound Sulfate Ion | Descriptor: | Cell Division Protein ftsZ, SULFATE ION | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
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2RHL
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![BU of 2rhl by Molmil](/molmil-images/mine/2rhl) | Synthetic Gene Encoded Bacillus Subtilis FtsZ NCS Dimer with Bound GDP | Descriptor: | Cell Division Protein ftsZ, GUANOSINE-5'-DIPHOSPHATE | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
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6E6Q
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![BU of 6e6q by Molmil](/molmil-images/mine/6e6q) | 1.20 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | Deposit date: | 2018-07-25 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry, 57, 2018
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6E6R
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![BU of 6e6r by Molmil](/molmil-images/mine/6e6r) | 1.50 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E mutant from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | Deposit date: | 2018-07-25 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry, 57, 2018
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7RT0
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![BU of 7rt0 by Molmil](/molmil-images/mine/7rt0) | |
6UJI
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![BU of 6uji by Molmil](/molmil-images/mine/6uji) | |
7K0F
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![BU of 7k0f by Molmil](/molmil-images/mine/7k0f) | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | Descriptor: | 3C-like proteinase, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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3CXK
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![BU of 3cxk by Molmil](/molmil-images/mine/3cxk) | 1.7 A Crystal structure of methionine-R-sulfoxide reductase from Burkholderia pseudomallei: crystallization in a microfluidic crystal card. | Descriptor: | ACETATE ION, Methionine-R-sulfoxide reductase, ZINC ION | Authors: | Lovell, S, Gerdts, C, Staker, B, Craigen, D, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2008-04-24 | Release date: | 2008-05-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The plug-based nanovolume Microcapillary Protein Crystallization System (MPCS). Acta Crystallogr.,Sect.D, 64, 2008
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4XBC
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![BU of 4xbc by Molmil](/molmil-images/mine/4xbc) | 1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form) | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-LIKE PROTEASE, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | Deposit date: | 2014-12-16 | Release date: | 2015-03-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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, 2015
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4XBB
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![BU of 4xbb by Molmil](/molmil-images/mine/4xbb) | 1.85A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate | Descriptor: | 3C-LIKE PROTEASE, SULFATE ION, diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | Deposit date: | 2014-12-16 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 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, 2015
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8G0F
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8G0G
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![BU of 8g0g by Molmil](/molmil-images/mine/8g0g) | Crystal structure of diphtheria toxin H223Q/H257Q double mutant (pH 4.5) | Descriptor: | ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE, Diphtheria toxin | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Ladokhin, A.S. | Deposit date: | 2023-01-31 | Release date: | 2023-07-05 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Histidine Protonation and Conformational Switching in Diphtheria Toxin Translocation Domain. Toxins, 15, 2023
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