2BZG
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![BU of 2bzg by Molmil](/molmil-images/mine/2bzg) | Crystal structure of thiopurine S-methyltransferase. | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, THIOPURINE S-METHYLTRANSFERASE | Authors: | Battaile, K.P, Wu, H, Zeng, H, Loppnau, P, Dong, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2005-08-17 | Release date: | 2005-08-25 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural Basis of Allele Variation of Human Thiopurine-S-Methyltransferase. Proteins, 67, 2007
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1RX0
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![BU of 1rx0 by Molmil](/molmil-images/mine/1rx0) | Crystal structure of isobutyryl-CoA dehydrogenase complexed with substrate/ligand. | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Acyl-CoA dehydrogenase family member 8, ... | Authors: | Battaile, K.P, Nguyen, T.V, Vockley, J, Kim, J.J. | Deposit date: | 2003-12-18 | Release date: | 2004-04-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structures of Isobutyryl-CoA Dehydrogenase and Enzyme-Product Complex: COMPARISON WITH ISOVALERYL- AND SHORT-CHAIN ACYL-COA DEHYDROGENASES. J.Biol.Chem., 279, 2004
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1JQI
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![BU of 1jqi by Molmil](/molmil-images/mine/1jqi) | Crystal Structure of Rat Short Chain Acyl-CoA Dehydrogenase Complexed With Acetoacetyl-CoA | Descriptor: | ACETOACETYL-COENZYME A, FLAVIN-ADENINE DINUCLEOTIDE, short chain acyl-CoA dehydrogenase | Authors: | Battaile, K.P, Molin-Case, J, Paschke, R, Wang, M, Bennett, D, Vockley, J, Kim, J.-J.P. | Deposit date: | 2001-08-07 | Release date: | 2002-02-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of rat short chain acyl-CoA dehydrogenase complexed with acetoacetyl-CoA: comparison with other acyl-CoA dehydrogenases. J.Biol.Chem., 277, 2002
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5KEF
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![BU of 5kef by Molmil](/molmil-images/mine/5kef) | Structure of hypothetical Staphylococcus protein SA0856 with zinc | Descriptor: | ACETATE ION, PhnB protein, ZINC ION | Authors: | Battaile, K.P, Chirgadze, Y.N, Lam, R, Chan, T, Mihajlovic, V, Romanov, V, Pai, E, Mendez, V, Chirgadze, N.Y. | Deposit date: | 2016-06-09 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Crystal structure of Staphylococcus aureus Zn-glyoxalase I: new subfamily of glyoxalase I family. J. Biomol. Struct. Dyn., 36, 2018
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4PAU
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![BU of 4pau by Molmil](/molmil-images/mine/4pau) | Hypothetical protein SA1058 from S. aureus. | Descriptor: | CHLORIDE ION, Nitrogen regulatory protein A | Authors: | Battaile, K.P, Wu-Brown, J, Romanov, V, Jones, K, Lam, R, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2014-04-10 | Release date: | 2015-05-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Hypothetical protein SA1058 from S. aureus. To Be Published
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4P13
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4PAW
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![BU of 4paw by Molmil](/molmil-images/mine/4paw) | Structure of hypothetical protein HP1257. | Descriptor: | Orotate phosphoribosyltransferase, PHOSPHATE ION, THIOCYANATE ION, ... | Authors: | Battaile, K.P, Lam, R, Lam, K, Romanov, V, Jones, K, Soloveychik, M, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2014-04-10 | Release date: | 2015-05-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure of hypothetical protein HP1257. To Be Published
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4PAV
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![BU of 4pav by Molmil](/molmil-images/mine/4pav) | Structure of hypothetical protein SA1046 from S. aureus. | Descriptor: | Glyoxalase family protein | Authors: | Battaile, K.P, Mulichak, A, Lam, R, Lam, K, Soloveychik, M, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2014-04-10 | Release date: | 2015-05-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of hypothetical protein SA1046 from S. aureus. To Be Published
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7KEY
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![BU of 7key by Molmil](/molmil-images/mine/7key) | Protein Tyrosine Phosphatase 1B, Apo | Descriptor: | ACETATE ION, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | Deposit date: | 2020-10-13 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.771 Å) | Cite: | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058. J.Biomol.Struct.Dyn., 2021
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7KLX
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![BU of 7klx by Molmil](/molmil-images/mine/7klx) | Protein Tyrosine Phosphatase 1B with inhibitor | Descriptor: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | Deposit date: | 2020-11-01 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058. J.Biomol.Struct.Dyn., 2021
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6XMK
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![BU of 6xmk by Molmil](/molmil-images/mine/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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6MAB
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![BU of 6mab by Molmil](/molmil-images/mine/6mab) | 1.7A resolution structure of RsbU from Chlamydia trachomatis (periplasmic domain) | Descriptor: | ISOPROPYL ALCOHOL, Sigma regulatory family protein-PP2C phosphatase | Authors: | Dmitriev, A, Lovell, S, Battaile, K.P, Soules, K, Hefty, P.S. | Deposit date: | 2018-08-27 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and ligand binding analyses of the periplasmic sensor domain of RsbU in Chlamydia trachomatis support a role in TCA cycle regulation. Mol.Microbiol., 113, 2020
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7RT0
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3D7R
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![BU of 3d7r by Molmil](/molmil-images/mine/3d7r) | Crystal structure of a putative esterase from Staphylococcus aureus | Descriptor: | BROMIDE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Lam, R, Battaile, K.P, Chan, T, Romanov, V, Lam, K, Soloveychik, M, Wu-Brown, J, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2008-05-21 | Release date: | 2009-06-09 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal structure of a putative esterase from Staphylococcus aureus To be Published
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6DV2
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![BU of 6dv2 by Molmil](/molmil-images/mine/6dv2) | Crystal Structure of Human Mitochondrial Trifunctional Protein | Descriptor: | Trifunctional enzyme subunit alpha, mitochondrial, Trifunctional enzyme subunit beta | Authors: | Fu, Z, Xia, C, Battaile, K.P, Kim, J.P. | Deposit date: | 2018-06-22 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Crystal structure of human mitochondrial trifunctional protein, a fatty acid beta-oxidation metabolon. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6E6S
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![BU of 6e6s by Molmil](/molmil-images/mine/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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3E2I
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![BU of 3e2i by Molmil](/molmil-images/mine/3e2i) | Crystal structure of Thymidine Kinase from S. aureus | Descriptor: | GLYCEROL, Thymidine kinase, ZINC ION | Authors: | Lam, R, Johns, K, Battaile, K.P, Romanov, V, Lam, K, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2008-08-05 | Release date: | 2009-08-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal structure of Thymidine Kinase from S. aureus To be Published
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3GPH
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6E6Q
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![BU of 6e6q by Molmil](/molmil-images/mine/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
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![BU of 6e6r by Molmil](/molmil-images/mine/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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3MOM
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![BU of 3mom by Molmil](/molmil-images/mine/3mom) | Structure of holo HasAp H32A mutant complexed with imidazole from Pseudomonas aeruginosa to 2.25A Resolution | Descriptor: | Heme acquisition protein HasAp, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Battaile, K.P, Jepkorir, G, Rodriguez, J.C, Rui, H, Im, W, Alontaga, A.Y, Yukl, E, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2010-04-22 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa. J.Am.Chem.Soc., 132, 2010
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3MHZ
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![BU of 3mhz by Molmil](/molmil-images/mine/3mhz) | 1.7A structure of 2-fluorohistidine labeled Protective Antigen | Descriptor: | CALCIUM ION, Protective antigen, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Wimalasena, D.S, Janowiak, B.E, Miyagi, M, Sun, J, Hajduch, J, Pooput, C, Kirk, K.L, Bann, J.G. | Deposit date: | 2010-04-09 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Evidence that histidine protonation of receptor-bound anthrax protective antigen is a trigger for pore formation. Biochemistry, 49, 2010
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3MOL
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![BU of 3mol by Molmil](/molmil-images/mine/3mol) | Structure of dimeric holo HasAp H32A Mutant from Pseudomonas aeruginosa to 1.20A Resolution | Descriptor: | Heme acquisition protein HasAp, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Battaile, K.P, Jepkorir, G, Rodriguez, J.C, Rui, H, Im, W, Alontaga, A.Y, Yukl, E, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2010-04-22 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa. J.Am.Chem.Soc., 132, 2010
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7K7E
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![BU of 7k7e by Molmil](/molmil-images/mine/7k7e) | Crystal structure of diphtheria toxin from crystals obtained at pH 7.0 | Descriptor: | Diphtheria toxin | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | Deposit date: | 2020-09-22 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain. Toxins, 12, 2020
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7K0F
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![BU of 7k0f by Molmil](/molmil-images/mine/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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