8E68
 
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-fluorodimethyl oxybenzene inhibitor | | Descriptor: | (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E65
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor | | Descriptor: | (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E69
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorodimethyl oxybenzene inhibitor | | Descriptor: | (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8G0F
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3R2L
 | | 1.85A resolution structure of Iron Soaked FtnA from Pseudomonas aeruginosa (pH 7.5) | | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION | | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | | Deposit date: | 2011-03-14 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 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, 2011
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3R2M
 | | 1.8A resolution structure of Doubly Soaked FtnA from Pseudomonas aeruginosa (pH 7.5) | | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION | | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | | Deposit date: | 2011-03-14 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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, 2011
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3R2K
 | | 1.55A resolution structure of As-Isolated FtnA from Pseudomonas aeruginosa (pH 7.5) | | Descriptor: | Bacterioferritin, SODIUM ION | | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | | Deposit date: | 2011-03-14 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 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, 2011
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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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7K0H
 | | 1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | | Descriptor: | CHLORIDE ION, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, Replicase polyprotein 1a, ... | | 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: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 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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7TPM
 | | Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CHLORIDE ION, Outer membrane lipoprotein carrier protein LolA, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Zueckert, W.R. | | Deposit date: | 2022-01-25 | | Release date: | 2023-03-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi
To be published
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7RT0
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8E61
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor | | Descriptor: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E5Z
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | | Descriptor: | (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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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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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
 | | 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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4LQT
 | | 1.10A resolution crystal structure of a superfolder green fluorescent protein (W57A) mutant | | Descriptor: | 1,2-ETHANEDIOL, Green fluorescent protein | | Authors: | Lovell, S, Xia, Y, Vo, B, Battaile, K.P, Egan, C, Karanicolas, J. | | Deposit date: | 2013-07-19 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation.
J.Am.Chem.Soc., 135, 2013
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7K7E
 | | Crystal structure of diphtheria toxin from crystals obtained at pH 7.0 | | Descriptor: | Diphtheria toxin | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | | Deposit date: | 2020-09-22 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain.
Toxins, 12, 2020
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7K7D
 | | Crystal structure of diphtheria toxin from crystals obtained at pH 6.0 | | Descriptor: | Diphtheria toxin | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | | Deposit date: | 2020-09-22 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain.
Toxins, 12, 2020
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8TGB
 | | Crystal structure of root lateral formation protein (RLF) b5-domain from Oryza sativa | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, root lateral formation protein (RLF) | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Benson, D.R. | | Deposit date: | 2023-07-12 | | Release date: | 2023-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The N-terminal intrinsically disordered region of Ncb5or docks with the cytochrome b 5 core to form a helical motif that is of ancient origin.
Proteins, 92, 2024
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7K7B
 | | Crystal structure of diphtheria toxin from crystals obtained at pH 5.0 | | Descriptor: | Diphtheria toxin | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | | Deposit date: | 2020-09-22 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain.
Toxins, 12, 2020
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7K7C
 | | Crystal structure of diphtheria toxin from crystals obtained at pH 5.5 | | Descriptor: | Diphtheria toxin | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | | Deposit date: | 2020-09-22 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain.
Toxins, 12, 2020
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7KNF
 | | 1.80A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-1 NHOH) | | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, DTY-ASP-TYR-PRO-GLY-ASP-HIS-CYS-TYR-LEU-TYR-GLY-THR, SODIUM ION, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J. | | Deposit date: | 2020-11-04 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases.
J.Biol.Chem., 296, 2021
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7K5H
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-66 | | Descriptor: | 4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Acs Infect Dis., 7, 2021
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7K5E
 | | 1.75 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor JAG-5-7 | | Descriptor: | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Acs Infect Dis., 7, 2021
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