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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7T4B
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T41
 | | Structure of MERS 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T45
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c | | Descriptor: | (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}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, Kankanamalage, A.C.G, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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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
 | | 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 | | Last modified: | 2024-08-14 | | 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., 33, 2024
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8VIT
 | | Crystal structure of the N-terminal domain of fatty acid kinase A (FakA) from Staphylococcus aureus (Mg and ADP) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FATTY ACID KINASE A, MAGNESIUM ION, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Bose, J.L. | | Deposit date: | 2024-01-05 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Molecular insights into the structure and function of the Staphylococcus aureus fatty acid kinase
J.Biol.Chem., 2024
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8VIR
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8VIP
 | | Crystal structure of the N-terminal domain of fatty acid kinase A (FakA) from Staphylococcus aureus (Mn and AMP-PNP) | | Descriptor: | FATTY ACID KINASE A, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Bose, J.L. | | Deposit date: | 2024-01-05 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Molecular insights into the structure and function of the Staphylococcus aureus fatty acid kinase
J.Biol.Chem., 2024
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8VIQ
 | | Crystal structure of the N-terminal domain of fatty acid kinase A (FakA) from Staphylococcus aureus (Mg and AMP-PNP) | | Descriptor: | FATTY ACID KINASE A, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Bose, J.L. | | Deposit date: | 2024-01-05 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Molecular insights into the structure and function of the Staphylococcus aureus fatty acid kinase
J.Biol.Chem., 2024
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6VH3
 | | 2.20 A resolution structure of MERS 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, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 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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6VH2
 | | 2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i | | Descriptor: | 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.26 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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6VH0
 | | 1.95 A resolution structure of MERS 3CL protease in complex with inhibitor 6g | | Descriptor: | N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 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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6VH1
 | | 2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h | | Descriptor: | N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 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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6VGZ
 | | 2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d | | Descriptor: | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25 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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6W5J
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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6WB6
 | | 2.05 A resolution structure of transferrin 1 from Manduca sexta | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Weber, J.J, Gorman, M.J. | | Deposit date: | 2020-03-26 | | Release date: | 2020-11-25 | | Last modified: | 2021-03-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural insight into the novel iron-coordination and domain interactions of transferrin-1 from a model insect, Manduca sexta.
Protein Sci., 30, 2021
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6W5K
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g | | Descriptor: | 3C-LIKE PROTEASE, N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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6W5H
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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6W5L
 | | 2.1 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7g | | Descriptor: | (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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6VGY
 | | 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor 6b | | Descriptor: | N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 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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6WOJ
 | | Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Non-structural protein 3 | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Gao, F.P, Fehr, A.R. | | Deposit date: | 2020-04-24 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The SARS-CoV-2 Conserved Macrodomain Is a Mono-ADP-Ribosylhydrolase.
J.Virol., 95, 2021
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7LKX
 | | 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e | | Descriptor: | (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKU
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKV
 | | 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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