7K5G
| 1.95 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-28 | Descriptor: | 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | Deposit date: | 2020-09-16 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells. Acs Infect Dis., 7, 2021
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5KGN
| 1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
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4JBH
| 2.2A resolution structure of cobalt and zinc bound thermostable alcohol dehydrogenase from Pyrobaculum aerophilum | Descriptor: | Alcohol dehydrogenase (Zinc), CHLORIDE 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: | 2023-09-20 | 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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5KGL
| 2.45A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (orthorhombic form) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
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4JBG
| 1.75A resolution structure of a thermostable alcohol dehydrogenase from Pyrobaculum aerophilum | Descriptor: | Alcohol dehydrogenase (Zinc), CHLORIDE 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: | 2024-02-28 | 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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4LQT
| 1.10A resolution crystal structure of a superfolder green fluorescent protein (W57A) mutant | Descriptor: | 1,2-ETHANEDIOL, Green fluorescent protein | Authors: | Lovell, S, Xia, Y, Vo, B, Battaile, K.P, Egan, C, Karanicolas, J. | Deposit date: | 2013-07-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation. J.Am.Chem.Soc., 135, 2013
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4LQU
| 1.60A resolution crystal structure of a superfolder green fluorescent protein (W57G) mutant | Descriptor: | Green fluorescent protein | Authors: | Lovell, S, Xia, Y, Vo, B, Battaile, K.P, Egan, C, Karanicolas, J. | Deposit date: | 2013-07-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation. J.Am.Chem.Soc., 135, 2013
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3P8K
| Crystal Structure of a putative carbon-nitrogen family hydrolase from Staphylococcus aureus | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Gordon, R.D, Qiu, W, Battaile, K, Lam, K, Soloveychik, M, Benetteraj, D, Romanov, V, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2010-10-14 | Release date: | 2011-10-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure of carbon-nitrogen family hydrolase from Staphylococcus aureus To be Published
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3P8A
| Crystal Structure of a hypothetical protein from Staphylococcus aureus | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Lam, R, Qiu, W, Battaile, K, Lam, K, Romanov, V, Chan, T, Pai, E, Chirgadze, N.Y. | Deposit date: | 2010-10-13 | Release date: | 2011-10-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of a hypothetical protein from Staphylococcus aureus To be Published
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7TL8
| 1.95A resolution structure of independent phosphoglycerate mutase from S. aureus in complex with a macrocyclic peptide inhibitor (Sa-D3) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, MANGANESE (II) ION, Peptide Sa-D3 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dranchak, P, Queme, B, Aitha, M, van Neer, R.H.P, Kimura, H, Katho, T, Suga, H, Inglese, J. | Deposit date: | 2022-01-18 | Release date: | 2022-08-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Serum-Stable and Selective Backbone-N-Methylated Cyclic Peptides That Inhibit Prokaryotic Glycolytic Mutases. Acs Chem.Biol., 17, 2022
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7K0F
| 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | Descriptor: | 3C-like proteinase, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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8G0G
| Crystal structure of diphtheria toxin H223Q/H257Q double mutant (pH 4.5) | Descriptor: | ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE, Diphtheria toxin | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Ladokhin, A.S. | Deposit date: | 2023-01-31 | Release date: | 2023-07-05 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Histidine Protonation and Conformational Switching in Diphtheria Toxin Translocation Domain. Toxins, 15, 2023
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8G0F
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7K0H
| 1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | Descriptor: | CHLORIDE ION, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, Replicase polyprotein 1a, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0E
| 1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)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, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0G
| 1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated 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, Replicase polyprotein 1a | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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4JES
| 1.6A resolution Apo structure of the hemophore HasA from Yersinia pestis (Hexagonal Form) | Descriptor: | HEXAETHYLENE GLYCOL, Hemophore HasA, MALONATE ION, ... | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | Deposit date: | 2013-02-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change. Biochemistry, 52, 2013
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4JET
| 2.2A resolution structure of Holo hemophore HasA from Yersinia pestis | Descriptor: | CHLORIDE ION, Hemophore HasA, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | Deposit date: | 2013-02-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change. Biochemistry, 52, 2013
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4H1O
| Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation | Descriptor: | 1,2-ETHANEDIOL, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battaile, K, Chirgadze, N.Y. | Deposit date: | 2012-09-11 | Release date: | 2013-09-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation To be Published
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4H34
| Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battaile, K, Chirgadze, N.Y. | Deposit date: | 2012-09-13 | Release date: | 2013-10-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation To be Published
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4MPO
| 1.90 A resolution structure of CT771 from Chlamydia trachomatis Bound to Hydrolyzed Ap4A Products | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, CT771, ... | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Hefty, P.S. | Deposit date: | 2013-09-13 | Release date: | 2014-01-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Chlamydia trachomatis CT771 (nudH) Is an Asymmetric Ap4A Hydrolase. Biochemistry, 53, 2014
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4GQM
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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: | 2023-09-20 | 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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3K2A
| Crystal structure of the homeobox domain of human homeobox protein Meis2 | Descriptor: | ACETATE ION, CHLORIDE ION, Homeobox protein Meis2 | Authors: | Lam, R, Soloveychik, M, Battaile, K.P, Romanov, V, Lam, K, Beletskaya, I, Gordon, E, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2009-09-29 | Release date: | 2010-10-13 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of the homeobox domain of human homeobox protein Meis2 To be Published
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3KOR
| Crystal structure of a putative Trp repressor from Staphylococcus aureus | Descriptor: | Possible Trp repressor | Authors: | Lam, R, Vodsedalek, J, Lam, K, Romanov, V, Battaile, K.P, Beletskaya, I, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2009-11-13 | Release date: | 2010-11-17 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of a putative Trp repressor from Staphylococcus aureus To be Published
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