5IBO
 
 | | 1.95A resolution structure of NanoLuc luciferase | | Descriptor: | DECANOIC ACID, Oplophorus-luciferin 2-monooxygenase catalytic subunit | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Wood, M.G, Encell, L.P, Wood, K.V. | | Deposit date: | 2016-02-22 | | Release date: | 2016-04-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | To be determined
To be published
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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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6XMK
 | | 1.70 A resolution structure of SARS-CoV-2 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, 3C-like proteinase, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-06-30 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 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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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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4XBC
 | | 1.60 A 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 (Hexagonal 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, TETRAETHYLENE GLYCOL | | 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 (1.6 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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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
 | | 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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7RT0
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3UR9
 | | 1.65A resolution structure of Norwalk Virus 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, 3C-like protease, CHLORIDE ION | | 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: | 2011-11-21 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
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3UR6
 | | 1.5A resolution structure of apo Norwalk Virus Protease | | Descriptor: | 3C-like protease | | 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: | 2011-11-21 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
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3CXK
 | | 1.7 A Crystal structure of methionine-R-sulfoxide reductase from Burkholderia pseudomallei: crystallization in a microfluidic crystal card. | | Descriptor: | ACETATE ION, Methionine-R-sulfoxide reductase, ZINC ION | | Authors: | Lovell, S, Gerdts, C, Staker, B, Craigen, D, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2008-04-24 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The plug-based nanovolume Microcapillary Protein Crystallization System (MPCS).
Acta Crystallogr.,Sect.D, 64, 2008
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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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6MV1
 | | 2.15A resolution structure of the CS-b5R domains of human Ncb5or (NAD+ form) | | Descriptor: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | | Deposit date: | 2018-10-24 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring.
Acta Crystallogr D Struct Biol, 75, 2019
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6MV2
 | | 2.05A resolution structure of the CS-b5R domains of human Ncb5or (NADP+ form) | | Descriptor: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | | Deposit date: | 2018-10-24 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring.
Acta Crystallogr D Struct Biol, 75, 2019
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2RHJ
 | | Synthetic Gene Encoded Bacillus Subtilis FtsZ with Two Sulfate Ions and Sodium Ion in the Nucleotide Pocket | | Descriptor: | ACETATE ION, Cell Division Protein ftsZ, SODIUM ION, ... | | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | | Deposit date: | 2007-10-09 | | Release date: | 2008-10-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer.
BMC Biotechnol., 9, 2009
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2RHO
 | | Synthetic Gene Encoded Bacillus Subtilis FtsZ NCS Dimer with Bound GDP and GTP-gamma-S | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Cell Division Protein ftsZ, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | | Deposit date: | 2007-10-09 | | Release date: | 2008-10-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer.
BMC Biotechnol., 9, 2009
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2RHL
 | | Synthetic Gene Encoded Bacillus Subtilis FtsZ NCS Dimer with Bound GDP | | Descriptor: | Cell Division Protein ftsZ, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | | Deposit date: | 2007-10-09 | | Release date: | 2008-10-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer.
BMC Biotechnol., 9, 2009
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2RHH
 | | Synthetic Gene Encoded Bacillus Subtilis FtsZ with Bound Sulfate Ion | | Descriptor: | Cell Division Protein ftsZ, SULFATE ION | | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | | Deposit date: | 2007-10-09 | | Release date: | 2008-10-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer.
BMC Biotechnol., 9, 2009
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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
 | | 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
 | | 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
 | | 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
 | | 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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