6BIC
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![BU of 6bic by Molmil](/molmil-images/mine/6bic) | 2.25 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | Descriptor: | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate, 3C-like protease | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-11-01 | Release date: | 2018-11-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease. Proteins, 87, 2019
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5DG6
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![BU of 5dg6 by Molmil](/molmil-images/mine/5dg6) | 2.35A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (21-mer) inhibitor | Descriptor: | 3C-LIKE PROTEASE, CHLORIDE ION, tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Alliston, K.R, Weerawarna, P.M, Kankanamalage, A.C.G, Lushington, G.H, Chang, K.-O, Groutas, W.C. | Deposit date: | 2015-08-27 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease. J.Med.Chem., 59, 2016
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8EJX
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![BU of 8ejx by Molmil](/molmil-images/mine/8ejx) | |
5FBM
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![BU of 5fbm by Molmil](/molmil-images/mine/5fbm) | Crystal Structure of Histone Like Protein (HLP) from Streptococcus mutans Refined to 1.9 A Resolution | Descriptor: | DNA-binding protein HU | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, O'Neil, P, Biswas, I. | Deposit date: | 2015-12-14 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of histone-like protein from Streptococcus mutans refined to 1.9 angstrom resolution. Acta Crystallogr F Struct Biol Commun, 72, 2016
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8F45
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![BU of 8f45 by Molmil](/molmil-images/mine/8f45) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | Descriptor: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 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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5WKK
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![BU of 5wkk by Molmil](/molmil-images/mine/5wkk) | 1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813 | Descriptor: | (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, MAGNESIUM ION, ... | 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 (1.55 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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5WKM
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![BU of 5wkm by Molmil](/molmil-images/mine/5wkm) | 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-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 (2.25 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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6AW8
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![BU of 6aw8 by Molmil](/molmil-images/mine/6aw8) | 2.25A resolution domain swapped dimer structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili | Descriptor: | CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | Deposit date: | 2017-09-05 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published
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6AW9
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![BU of 6aw9 by Molmil](/molmil-images/mine/6aw9) | 2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M from Nannospalax galili | Descriptor: | CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | Deposit date: | 2017-09-05 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published
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6AW7
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![BU of 6aw7 by Molmil](/molmil-images/mine/6aw7) | 2.15A resolution structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili | Descriptor: | CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | Deposit date: | 2017-09-05 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published
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4EAN
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![BU of 4ean by Molmil](/molmil-images/mine/4ean) | 1.75A resolution structure of indole bound beta-glycosidase (W33G) from sulfolobus solfataricus | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-galactosidase, CHLORIDE ION, ... | Authors: | Lovell, S, Battaile, K.P, Deckert, K, Brunner, L.C, Budiardjo, S.J, Karanicolas, J. | Deposit date: | 2012-03-22 | Release date: | 2012-06-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Designing allosteric control into enzymes by chemical rescue of structure. J.Am.Chem.Soc., 134, 2012
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6NLI
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![BU of 6nli by Molmil](/molmil-images/mine/6nli) | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11) | Descriptor: | 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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6NLJ
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![BU of 6nlj by Molmil](/molmil-images/mine/6nlj) | 1.65 A resolution structure of Apo BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 12) | Descriptor: | 4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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6NLM
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![BU of 6nlm by Molmil](/molmil-images/mine/6nlm) | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 15) | Descriptor: | 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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6NLN
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![BU of 6nln by Molmil](/molmil-images/mine/6nln) | 1.60 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 16) | Descriptor: | 4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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4E5D
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![BU of 4e5d by Molmil](/molmil-images/mine/4e5d) | 2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex | Descriptor: | 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole, Luciferin 4-monooxygenase | Authors: | Lovell, S, Battaile, K.P, Throne, N, Shen, M, Auld, D.S, Inglese, J. | Deposit date: | 2012-03-14 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter. Chem.Biol., 19, 2012
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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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6NLF
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![BU of 6nlf by Molmil](/molmil-images/mine/6nlf) | 1.45 A resolution structure of apo BfrB from Pseudomonas aeruginosa | Descriptor: | Ferroxidase, POTASSIUM ION | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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5WKJ
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![BU of 5wkj by Molmil](/molmil-images/mine/5wkj) | 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, CALCIUM ION, ... | 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 (2.05 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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4EAM
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![BU of 4eam by Molmil](/molmil-images/mine/4eam) | 1.70A resolution structure of apo beta-glycosidase (W33G) from sulfolobus solfataricus | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, ... | Authors: | Lovell, S, Battaile, K.P, Deckert, K, Brunner, L.C, Budiardjo, S.J, Karanicolas, J. | Deposit date: | 2012-03-22 | Release date: | 2012-06-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Designing allosteric control into enzymes by chemical rescue of structure. J.Am.Chem.Soc., 134, 2012
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6NLL
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![BU of 6nll by Molmil](/molmil-images/mine/6nll) | 1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14) | Descriptor: | 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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6NLG
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![BU of 6nlg by Molmil](/molmil-images/mine/6nlg) | 1.50 A resolution structure of BfrB (C89S/K96C) from Pseudomonas aeruginosa in complex with a small molecule fragment (analog 1) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-hydroxy-1H-isoindole-1,3(2H)-dione, Bacterioferritin, ... | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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4LQU
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![BU of 4lqu by Molmil](/molmil-images/mine/4lqu) | 1.60A resolution crystal structure of a superfolder green fluorescent protein (W57G) mutant | Descriptor: | 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 (1.6 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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4DCD
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![BU of 4dcd by Molmil](/molmil-images/mine/4dcd) | 1.6A resolution structure of PolioVirus 3C Protease Containing a covalently bound dipeptidyl inhibitor | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Genome polyprotein, ... | Authors: | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.-C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.O. | Deposit date: | 2012-01-17 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses. J.Virol., 86, 2012
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6NLK
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![BU of 6nlk by Molmil](/molmil-images/mine/6nlk) | 1.85 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 13) | Descriptor: | 4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | Deposit date: | 2019-01-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
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