5IBO | | 1.95A RESOLUTION STRUCTURE OF NANOLUC LUCIFERASE | | Descriptor: | Oplophorus-luciferin 2-monooxygenase catalytic subunit, DECANOIC ACID | | 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 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | To be determined
To be published
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4HIL | | 1.25A RESOLUTION STRUCTURE OF RAT TYPE B CYTOCHROME B5 | | Descriptor: | Cytochrome b5 type B, PROTOPORPHYRIN IX CONTAINING FE, SODIUM ION | | Authors: | Lovell, S., Battaile, K.P., Parthasarathy, S., Sun, N., Terzyan, S., Zhang, X., Rivera, M., Kuczera, K., Benson, D.R. | | Deposit date: | 2012-10-11 | | Release date: | 2013-10-16 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | 1.25A Resolution Structure of Rat Type B Cytochrome b5
To be Published
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4HIN | | 2.4A RESOLUTION STRUCTURE OF BOVINE CYTOCHROME B5 (S71L) | | Descriptor: | Cytochrome b5, PROTOPORPHYRIN IX CONTAINING FE, COPPER (II) ION | | Authors: | Lovell, S., Battaile, K.P., Parthasarathy, S., Sun, N., Terzyan, S., Zhang, X., Rivera, M., Kuczera, K., Benson, D.R. | | Deposit date: | 2012-10-11 | | Release date: | 2013-10-16 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2.4A Resolution Structure of Bovine Cytochrome b5 (S71L)
To be Published
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4JBG | | 1.75A RESOLUTION STRUCTURE OF A THERMOSTABLE ALCOHOL DEHYDROGENASE FROM PYROBACULUM AEROPHILUM | | Descriptor: | Alcohol dehydrogenase (Zinc), ZINC ION, PHOSPHATE ION, ... | | Authors: | Lovell, S., Battaile, K.P., Vitale, A., Throne, N., Hu, X., Shen, M., D'Auria, S., Auld, D.S. | | Deposit date: | 2013-02-19 | | Release date: | 2013-06-19 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
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4JBH | | 2.2A RESOLUTION STRUCTURE OF COBALT AND ZINC BOUND THERMOSTABLE ALCOHOL DEHYDROGENASE FROM PYROBACULUM AEROPHILUM | | Descriptor: | Alcohol dehydrogenase (Zinc), ZINC ION, COBALT (II) ION, ... | | Authors: | Lovell, S., Battaile, K.P., Vitale, A., Throne, N., Hu, X., Shen, M., D'Auria, S., Auld, D.S. | | Deposit date: | 2013-02-19 | | Release date: | 2013-06-19 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
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4JBI | | 2.35A RESOLUTION STRUCTURE OF NADPH BOUND THERMOSTABLE ALCOHOL DEHYDROGENASE FROM PYROBACULUM AEROPHILUM | | Descriptor: | Alcohol dehydrogenase (Zinc), NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ZINC ION | | Authors: | Lovell, S., Battaile, K.P., Vitale, A., Throne, N., Hu, X., Shen, M., D'Auria, S., Auld, D.S. | | Deposit date: | 2013-02-19 | | Release date: | 2013-06-19 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
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4JBU | | 1.65A STRUCTURE OF THE T3SS TIP PROTEIN LCRV (G28-D322, C273S) FROM YERSINIA PESTIS | | Descriptor: | Virulence-associated V antigen, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S., Chaudhury, S., Battaile, K.P., Plano, G., De Guzman, R.N. | | Deposit date: | 2013-02-20 | | Release date: | 2013-05-08 | | Last modified: | 2013-07-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure of the Yersinia pestis tip protein LcrV refined to 1.65A resolution
Acta Crystallogr.,Sect.F, 69, 2013
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4JPO | | 5A RESOLUTION STRUCTURE OF PROTEASOME ASSEMBLY CHAPERONE HSM3 IN COMPLEX WITH A C-TERMINAL FRAGMENT OF RPT1 | | Descriptor: | DNA mismatch repair protein HSM3, 26S protease regulatory subunit 7 homolog | | Authors: | Lovell, S., Battaile, K.P., Singh, R., Roelofs, J. | | Deposit date: | 2013-03-19 | | Release date: | 2013-04-10 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Reconfiguration of the proteasome during chaperone-mediated assembly.
Nature, 497, 2013
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4MLO | | 1.65A RESOLUTION STRUCTURE OF TOXT FROM VIBRIO CHOLERAE (P21 FORM) | | Descriptor: | TCP pilus virulence regulatory protein, CHLORIDE ION, PALMITOLEIC ACID | | Authors: | Lovell, S., Wehmeyer, G., Battaile, K.P., Li, J., Egan, S. | | Deposit date: | 2013-09-06 | | Release date: | 2016-04-20 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 1.65 angstrom resolution structure of the AraC-family transcriptional activator ToxT from Vibrio cholerae.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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4O8H | | 0.85A RESOLUTION STRUCTURE OF PEG 400 BOUND CYCLOPHILIN D | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lovell, S., Valasani, K.R., Battaile, K.P., Wang, C., Yan, S.S. | | Deposit date: | 2013-12-27 | | Release date: | 2014-06-11 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules.
Acta Crystallogr F Struct Biol Commun, 70, 2014
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4O8I | | 1.45A RESOLUTION STRUCTURE OF PEG 400 BOUND CYCLOPHILIN D | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, PENTAETHYLENE GLYCOL | | Authors: | Lovell, S., Valasani, K.R., Battaile, K.P., Wang, C., Yan, S.S. | | Deposit date: | 2013-12-27 | | Release date: | 2014-06-11 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules.
Acta Crystallogr F Struct Biol Commun, 70, 2014
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5WKJ | | 2.05 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR GC376 | | Descriptor: | Orf1a protein, CALCIUM ION, (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, ... | | 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: | 2020-05-20 | | 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: | Orf1a protein, TETRAETHYLENE GLYCOL, 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: | 2020-01-01 | | 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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5WKL | | 1.85 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH PIPERIDINE-BASED PEPTIDOMIMETIC INHIBITOR 17 | | Descriptor: | Orf1a protein, (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 | | 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: | 2020-01-01 | | 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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5WKM | | 2.25 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH PIPERIDINE-BASED PEPTIDOMIMETIC INHIBITOR 21 | | Descriptor: | Orf1a protein, (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, (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 | | 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: | 2020-01-01 | | 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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6VGY | | 2.05 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 6B | | Descriptor: | Orf1a protein, N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | 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: | 2020-09-02 | | 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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6VGZ | | 2.25 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 6D | | Descriptor: | Orf1a protein, 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 | | 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: | 2020-09-02 | | 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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6VH0 | | 1.95 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 6G | | Descriptor: | Orf1a protein, 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 | | 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: | 2020-09-02 | | 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: | Orf1a protein, N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | 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: | 2020-09-02 | | 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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6VH2 | | 2.26 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 7I | | Descriptor: | Orf1a protein, 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 | | 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: | 2020-09-02 | | 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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6VH3 | | 2.20 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 7J | | Descriptor: | Orf1a protein, (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | 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: | 2020-09-02 | | 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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6XMK | | 1.70 A RESOLUTION STRUCTURE OF SARS-COV-2 3CL PROTEASE IN COMPLEX WITH INHIBITOR 7J | | Descriptor: | 3C-like proteinase, (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 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: | 2020-09-23 | | 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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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: | 2017-10-25 | | 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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2RHJ | | SYNTHETIC GENE ENCODED BACILLUS SUBTILIS FTSZ WITH TWO SULFATE IONS AND SODIUM ION IN THE NUCLEOTIDE POCKET | | Descriptor: | Cell Division Protein ftsZ, ACETATE ION, 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: | 2017-10-25 | | 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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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: | 2017-10-25 | | 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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