8W1E
 
 | | Crystal Structure of DPS-like protein PA4880 from Pseudomonas aeruginosa (dodecamer) | | Descriptor: | DPS-LIKE PROTEIN, FE (II) ION, SULFATE ION | | Authors: | Lovell, S, Liu, L, Seibold, S, Battaile, K.P, Rivera, M. | | Deposit date: | 2024-02-15 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Pseudomonas aeruginosa gene PA4880 encodes a Dps-like protein with a Dps fold, bacterioferritin-type ferroxidase centers, and endonuclease activity
Front Mol Biosci, 2024
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5TG2
 | | 1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer) | | Descriptor: | (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 2016
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5VXJ
 | | 2.50 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-E3 | | Descriptor: | Invasin IpaD, single-domain antibody JMK-E3 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2.50 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-E3
To Be Published
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5VXL
 | | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3 | | Descriptor: | Invasin IpaD, single-domain antibody JPS-G3 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3
To Be Published
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5VXK
 | | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2 | | Descriptor: | Invasin IpaD, single-domain antibody JMK-H2 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2
To Be Published
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5VXM
 | | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD | | Descriptor: | Invasin IpaD, Single-domain antibody 20ipaD | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD
To Be Published
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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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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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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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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
 | | 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
 | | 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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5WKQ
 | | 2.10 A resolution structure of IpaB (residues 74-242) from Shigella flexneri | | Descriptor: | Invasin IpaB | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.L, Picking, W.D. | | Deposit date: | 2017-07-25 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Using disruptive insertional mutagenesis to identify the in situ structure-function landscape of the Shigella translocator protein IpaB.
Protein Sci., 27, 2018
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6UJI
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6UIE
 | | Structure of the cytoplasmic domain of the T3SS sorting platform protein PscK from P. aeruginosa | | Descriptor: | CHLORIDE ION, Type III export protein PscK | | Authors: | Muthuramalingam, M, Lovell, S, Battaile, K.P, Picking, W.D. | | Deposit date: | 2019-09-30 | | Release date: | 2020-10-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The Structures of SctK and SctD from Pseudomonas aeruginosa Reveal the Interface of the Type III Secretion System Basal Body and Sorting Platform.
J.Mol.Biol., 432, 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: | 2023-10-11 | | 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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6UXD
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6UXC
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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: | 2023-10-11 | | 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: | 2023-10-11 | | 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: | 2023-10-11 | | 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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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: | 2023-10-18 | | 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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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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