Author results

5IBO
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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
4HIL
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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
4HIN
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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
4JBG
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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
4JBH
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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
4JBI
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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
4JBU
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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
6VGY
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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
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, 2020
6VGZ
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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
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, 2020
6VH0
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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
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, 2020
6VH1
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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
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, 2020
6VH2
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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
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, 2020
6VH3
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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
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, 2020
4JPO
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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
4MLO
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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
4O8H
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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
4O8I
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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
5WKJ
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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
5WKK
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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
5WKL
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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
5WKM
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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
6XMK
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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
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Efficacy of post-infection treatment of 3CL Protease in the mouse model of MERS-coronavirus infection
To be published
2RHH
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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
2RHJ
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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
2RHL
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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
167518
PDB entries from 2020-08-12