4XBD
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![BU of 4xbd by Molmil](/molmil-images/mine/4xbd) | 1.45A 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 (Orthorhombic P 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 | 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 (1.45 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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7K7E
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![BU of 7k7e by Molmil](/molmil-images/mine/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
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![BU of 7k7d by Molmil](/molmil-images/mine/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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8G1W
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![BU of 8g1w by Molmil](/molmil-images/mine/8g1w) | Crystal Structure Matriptase (C731S) in Complex with Inhibitor VD4162B | Descriptor: | CHLORIDE ION, Cyclic peptide inhibitor (ACE)Y(DTR)(NLE)(KCM), Cyclic peptide inhibitor (ACE)Y(DTR)(NLE)(THZ), ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Janetka, J.W. | Deposit date: | 2023-02-03 | Release date: | 2024-02-07 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Mechanism-Based Macrocyclic Inhibitors of Serine Proteases. J.Med.Chem., 67, 2024
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8G1V
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![BU of 8g1v by Molmil](/molmil-images/mine/8g1v) | Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132-2 | Descriptor: | CHLORIDE ION, GLYCEROL, N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Janetka, J.W. | Deposit date: | 2023-02-03 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Use of protease substrate specificity screening in the rational design of selective protease inhibitors with unnatural amino acids: Application to HGFA, matriptase and hepsin Protein Sci., 2024
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5E0J
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![BU of 5e0j by Molmil](/molmil-images/mine/5e0j) | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor | Descriptor: | (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | Deposit date: | 2015-09-28 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies. Eur.J.Med.Chem., 119, 2016
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5IXE
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![BU of 5ixe by Molmil](/molmil-images/mine/5ixe) | 1.75A RESOLUTION STRUCTURE OF 5-Fluoroindole BOUND BETA-GLYCOSIDASE (W33G) FROM SULFOLOBUS SOLFATARICUS | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-fluoro-1H-indole, Beta-galactosidase, ... | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Budiardjo, S.J, Karanicolas, J. | Deposit date: | 2016-03-23 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Full and Partial Agonism of a Designed Enzyme Switch. ACS Synth Biol, 5, 2016
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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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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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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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5KGL
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![BU of 5kgl by Molmil](/molmil-images/mine/5kgl) | 2.45A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (orthorhombic form) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
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5KGN
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![BU of 5kgn by Molmil](/molmil-images/mine/5kgn) | 1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
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5KGM
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![BU of 5kgm by Molmil](/molmil-images/mine/5kgm) | 2.95A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (monoclinic form) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
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5HKW
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![BU of 5hkw by Molmil](/molmil-images/mine/5hkw) | Crystal Structure of Apo c-Cbl TKBD Refined to 2.25 A Resolution | Descriptor: | 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 (2.25 Å) | Cite: | Crystal Structure of Apo c-Cbl TKBD Refined to 2.25 A Resolution To be published
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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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5HKY
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![BU of 5hky by Molmil](/molmil-images/mine/5hky) | Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form) | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase CBL, PENTAETHYLENE GLYCOL, ... | 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 (1.8 Å) | Cite: | Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form) To be published
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5HKZ
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![BU of 5hkz by Molmil](/molmil-images/mine/5hkz) | Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8 A Resolution (P21 form) | Descriptor: | E3 ubiquitin-protein ligase CBL, Protein sprouty homolog 2, 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: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8 A Resolution (P21 form) To be published
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5T6F
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![BU of 5t6f by Molmil](/molmil-images/mine/5t6f) | 1.90 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (orthorhombic P form) | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | Deposit date: | 2016-09-01 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors. Eur J Med Chem, 126, 2016
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5T6D
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![BU of 5t6d by Molmil](/molmil-images/mine/5t6d) | 2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (hexagonal form) | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | Deposit date: | 2016-09-01 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors. Eur J Med Chem, 126, 2016
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5T6G
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![BU of 5t6g by Molmil](/molmil-images/mine/5t6g) | 2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form) | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide, Genome polyprotein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | Deposit date: | 2016-09-01 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors. Eur J Med Chem, 126, 2016
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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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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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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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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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