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: | 2023-10-18 | | 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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7LKW
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3S,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,3S,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, 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: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 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: | 2023-10-18 | | 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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4TOF
 | | 1.65A resolution structure of BfrB (C89S, K96C) crystal form 1 from Pseudomonas aeruginosa | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Bacterioferritin, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | | Deposit date: | 2014-06-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.
Biochemistry, 54, 2015
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4TOH
 | | 1.80A resolution structure of Iron Bound BfrB (C89S, K96C) from Pseudomonas aeruginosa | | Descriptor: | Bacterioferritin, FE (II) ION, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | | Deposit date: | 2014-06-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.
Biochemistry, 54, 2015
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4RSQ
 | | 2.9A resolution structure of SRPN2 (K198C/E359C) from Anopheles gambiae | | Descriptor: | Serpin 2 | | Authors: | Lovell, S, Battaile, K.P, Zhang, X, Meekins, D.A, An, C, Michel, K. | | Deposit date: | 2014-11-10 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.
J.Biol.Chem., 290, 2015
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4TOG
 | | 1.80A resolution structure of BfrB (C89S, K96C) crystal form 2 from Pseudomonas aeruginosa | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Bacterioferritin, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | | Deposit date: | 2014-06-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.
Biochemistry, 54, 2015
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5UE0
 | | 1.90 A resolution structure of CT622 C-terminal domain from Chlamydia trachomatis | | Descriptor: | CT622 protein, SULFATE ION | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Hefty, P.S. | | Deposit date: | 2016-12-29 | | Release date: | 2018-01-10 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Loss of Expression of a Single Type 3 Effector (CT622) Strongly ReducesChlamydia trachomatisInfectivity and Growth.
Front Cell Infect Microbiol, 8, 2018
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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 | | Last modified: | 2024-06-19 | | 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, 11, 2024
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3Q7T
 | | 2.15A resolution structure (I41 Form) of the ChxR receiver domain from Chlamydia trachomatis | | Descriptor: | SODIUM ION, Transcriptional regulatory protein | | Authors: | Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily.
J.Biol.Chem., 286, 2011
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4QAS
 | | 1.27 A resolution structure of CT263-D161N (MTAN) from Chlamydia trachomatis | | Descriptor: | CT263, SULFATE ION | | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | | Deposit date: | 2014-05-05 | | Release date: | 2014-10-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.
J.Biol.Chem., 289, 2014
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4QAQ
 | | 1.58 A resolution structure of CT263 (MTAN) from Chlamydia trachomatis | | Descriptor: | CT263, SULFATE ION | | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | | Deposit date: | 2014-05-05 | | Release date: | 2014-10-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.
J.Biol.Chem., 289, 2014
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4QAR
 | | 1.45 A resolution structure of CT263 (MTAN) from Chlamydia trachomatis bound to Adenine | | Descriptor: | ADENINE, CT263, SULFATE ION | | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | | Deposit date: | 2014-05-05 | | Release date: | 2014-10-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.
J.Biol.Chem., 289, 2014
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4EAN
 | | 1.75A resolution structure of indole bound beta-glycosidase (W33G) from sulfolobus solfataricus | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-galactosidase, CHLORIDE ION, ... | | Authors: | Lovell, S, Battaile, K.P, Deckert, K, Brunner, L.C, Budiardjo, S.J, Karanicolas, J. | | Deposit date: | 2012-03-22 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Designing allosteric control into enzymes by chemical rescue of structure.
J.Am.Chem.Soc., 134, 2012
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5IXE
 | | 1.75A RESOLUTION STRUCTURE OF 5-Fluoroindole BOUND BETA-GLYCOSIDASE (W33G) FROM SULFOLOBUS SOLFATARICUS | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-fluoro-1H-indole, Beta-galactosidase, ... | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Budiardjo, S.J, Karanicolas, J. | | Deposit date: | 2016-03-23 | | Release date: | 2016-07-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Full and Partial Agonism of a Designed Enzyme Switch.
ACS Synth Biol, 5, 2016
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8UA2
 | | Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (proteolyzed fragment) | | Descriptor: | IODIDE ION, RL2 | | Authors: | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | | Deposit date: | 2023-09-20 | | Release date: | 2024-02-28 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold.
Proteins, 92, 2024
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8UA5
 | | Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (A636-Q776) | | Descriptor: | CHLORIDE ION, GLYCEROL, IODIDE ION, ... | | Authors: | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | | Deposit date: | 2023-09-20 | | Release date: | 2024-02-28 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold.
Proteins, 92, 2024
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4EAM
 | | 1.70A resolution structure of apo beta-glycosidase (W33G) from sulfolobus solfataricus | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, ... | | Authors: | Lovell, S, Battaile, K.P, Deckert, K, Brunner, L.C, Budiardjo, S.J, Karanicolas, J. | | Deposit date: | 2012-03-22 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designing allosteric control into enzymes by chemical rescue of structure.
J.Am.Chem.Soc., 134, 2012
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4PEO
 | | Crystal structure of a hypothetical protein from Staphylococcus aureus. | | Descriptor: | Hypothetical protein | | Authors: | McGrath, T.E, Kisselman, G, Romanov, V, Wu-Brown, J, Soloveychik, M, Chan, T.S.Y, Gordon, R.D, Thambipillai, D, Dharamsi, A, Mansoury, K, Battaile, K.P, Edwards, A.M, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-04-24 | | Release date: | 2015-05-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystal structure of a hypothetical protein from Staphylococcus aureus.
To Be Published
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4ROA
 | | 1.90A resolution structure of SRPN2 (S358W) from Anopheles gambiae | | Descriptor: | Serpin 2 | | Authors: | Lovell, S, Battaile, K.P, Zhang, X, Meekins, D.A, An, C, Michel, K. | | Deposit date: | 2014-10-28 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.
J.Biol.Chem., 290, 2015
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4QAT
 | | 1.75 A resolution structure of CT263-D161N (MTAN) from Chlamydia trachomatis bound to MTA | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CT263 | | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | | Deposit date: | 2014-05-05 | | Release date: | 2014-10-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.
J.Biol.Chem., 289, 2014
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4QFB
 | | 1.99 A resolution structure of SeMet-CT263 (MTAN) from Chlamydia trachomatis | | Descriptor: | CT263 | | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | | Deposit date: | 2014-05-20 | | Release date: | 2014-10-01 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.986 Å) | | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.
J.Biol.Chem., 289, 2014
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4RO9
 | | 2.0A resolution structure of SRPN2 (S358E) from Anopheles gambiae | | Descriptor: | GLYCEROL, Serpin 2 | | Authors: | Lovell, S, Battaile, K.P, Zhang, X, Meekins, D.A, An, C, Michel, K. | | Deposit date: | 2014-10-28 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.
J.Biol.Chem., 290, 2015
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4ROB
 | | 2.8A resolution structure of SRPN2 (K198C) from Anopheles gambiae | | Descriptor: | Serpin 2 | | Authors: | Lovell, S, Battaile, K.P, Zhang, X, Meekins, D.A, An, C, Michel, K. | | Deposit date: | 2014-10-28 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 2.8A resolution structure of SRPN2 (K198C) from Anopheles gambiae
To be Published
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3Q7R
 | | 1.6A resolution structure of the ChxR receiver domain from Chlamydia trachomatis | | Descriptor: | 1,2-ETHANEDIOL, Transcriptional regulatory protein | | Authors: | Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily.
J.Biol.Chem., 286, 2011
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