2WMS
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![BU of 2wms by Molmil](/molmil-images/mine/2wms) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | SERINE/THREONINE-PROTEIN KINASE CHK1, [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | Deposit date: | 2009-07-03 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening. J.Med.Chem., 52, 2009
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2WMQ
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![BU of 2wmq by Molmil](/molmil-images/mine/2wmq) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | Deposit date: | 2009-07-03 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening. J.Med.Chem., 52, 2009
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2WMX
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![BU of 2wmx by Molmil](/molmil-images/mine/2wmx) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | Deposit date: | 2009-07-03 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening. J.Med.Chem., 52, 2009
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2WMU
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![BU of 2wmu by Molmil](/molmil-images/mine/2wmu) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 6-MORPHOLIN-4-YL-9H-PURINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | Deposit date: | 2009-07-03 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening. J.Med.Chem., 52, 2009
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1LVC
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![BU of 1lvc by Molmil](/molmil-images/mine/1lvc) | Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF) in complex with calmodulin and 2' deoxy, 3' anthraniloyl ATP | Descriptor: | 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, YTTERBIUM (III) ION, ... | Authors: | Shen, Y, Lee, Y.-S, Soelaiman, S, Bergson, P, Lu, D, Chen, A, Beckingham, K, Grabarek, Z, Mrksich, M, Tang, W.-J. | Deposit date: | 2002-05-28 | Release date: | 2002-12-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Physiological calcium concentrations regulate calmodulin binding and catalysis of adenylyl cyclase exotoxins Embo J., 21, 2002
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5D6H
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![BU of 5d6h by Molmil](/molmil-images/mine/5d6h) | Crystal structure of CsuC-CsuA/B chaperone-major subunit pre-assembly complex from Csu biofilm-mediating pili of Acinetobacter baumannii | Descriptor: | CsuA/B, CsuC | Authors: | Pakharukova, N.A, Tuitilla, M, Paavilainen, S, Zavialov, A. | Deposit date: | 2015-08-12 | Release date: | 2015-11-04 | Last modified: | 2015-12-02 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Insight into Archaic and Alternative Chaperone-Usher Pathways Reveals a Novel Mechanism of Pilus Biogenesis. Plos Pathog., 11, 2015
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6GK0
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![BU of 6gk0 by Molmil](/molmil-images/mine/6gk0) | HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH CLASS III HISTONE DEACETYLASE INHIBITOR | Descriptor: | (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide, ACETIC ACID, ... | Authors: | Hakansson, M, Ladds, M.J.G.W, Walse, B, Lain, S. | Deposit date: | 2018-05-17 | Release date: | 2019-11-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Exploitation of dihydroorotate dehydrogenase (DHODH) and p53 activation as therapeutic targets: A case study in polypharmacology. J.Biol.Chem., 295, 2020
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2KN8
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![BU of 2kn8 by Molmil](/molmil-images/mine/2kn8) | NMR structure of the C-terminal domain of pUL89 | Descriptor: | DNA cleavage and packaging protein large subunit, UL89 | Authors: | Couvreux, A, Hantz, S, Marquant, R, Champier, G, Alain, S, Morellet, N, Bouaziz, S. | Deposit date: | 2009-08-18 | Release date: | 2010-06-09 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Insight into the structure of the pUL89 C-terminal domain of the human cytomegalovirus terminase complex. Proteins, 78, 2010
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6G96
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![BU of 6g96 by Molmil](/molmil-images/mine/6g96) | Crystal structure of TacT3 (tRNA acetylating toxin) from Salmonella | Descriptor: | ACETYL COENZYME *A, Acetyltransferase, BICINE, ... | Authors: | Grabe, G.J, Rycroft, J.A, Gollan, B, Hall, A, Cheverton, A.M, Larrouy-Maumus, G, Hare, S.A, Helaine, S. | Deposit date: | 2018-04-10 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4766078 Å) | Cite: | Activity of acetyltransferase toxins involved in Salmonella persister formation during macrophage infection. Nat Commun, 9, 2018
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5A7W
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![BU of 5a7w by Molmil](/molmil-images/mine/5a7w) | Crystal structure of human JMJD2A in complex with compound 35 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7S
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![BU of 5a7s by Molmil](/molmil-images/mine/5a7s) | Crystal structure of human JMJD2A in complex with compound 44 | Descriptor: | 1,2-ETHANEDIOL, 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A80
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![BU of 5a80 by Molmil](/molmil-images/mine/5a80) | Crystal structure of human JMJD2A in complex with compound 40 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-11 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7P
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![BU of 5a7p by Molmil](/molmil-images/mine/5a7p) | Crystal structure of human JMJD2A in complex with compound 36 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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6H50
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![BU of 6h50 by Molmil](/molmil-images/mine/6h50) | Crystal structure of human KDM5B in complex with compound 34a | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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6H52
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![BU of 6h52 by Molmil](/molmil-images/mine/6h52) | Crystal structure of human KDM5B in complex with compound 34g | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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7AK9
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![BU of 7ak9 by Molmil](/molmil-images/mine/7ak9) | Structure of Salmonella TacT3 toxin bound to TacA3 antitoxin C-terminal peptide | Descriptor: | ABC transporter, Acetyltransferase, DEPHOSPHO COENZYME A | Authors: | Grabe, G.J, Morgan, R.M.L, Hare, S.A, Helaine, S. | Deposit date: | 2020-09-30 | Release date: | 2021-08-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing. Nat.Chem.Biol., 17, 2021
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7AK7
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![BU of 7ak7 by Molmil](/molmil-images/mine/7ak7) | Structure of Salmonella TacT2 toxin bound to TacA2 antitoxin | Descriptor: | ACETYL COENZYME *A, Acetyltransferase, CHLORIDE ION, ... | Authors: | Grabe, G.J, Morgan, R.M.L, Hare, S.A, Helaine, S. | Deposit date: | 2020-09-30 | Release date: | 2021-08-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing. Nat.Chem.Biol., 17, 2021
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7AK8
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![BU of 7ak8 by Molmil](/molmil-images/mine/7ak8) | Structure of Salmonella TacT1 toxin bound to TacA1 antitoxin C-terminal peptide | Descriptor: | ACETYL COENZYME *A, GCN5 family acetyltransferase, GLYCEROL, ... | Authors: | Grabe, G.J, Morgan, R.M.L, Helaine, S, Hare, S.A. | Deposit date: | 2020-09-30 | Release date: | 2021-08-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing. Nat.Chem.Biol., 17, 2021
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6H4Z
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![BU of 6h4z by Molmil](/molmil-images/mine/6h4z) | Crystal structure of human KDM5B in complex with compound 16a | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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6H51
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![BU of 6h51 by Molmil](/molmil-images/mine/6h51) | Crystal structure of human KDM5B in complex with compound 34f | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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3ETP
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![BU of 3etp by Molmil](/molmil-images/mine/3etp) | The crystal structure of the ligand-binding domain of the EphB2 receptor at 2.0 A resolution | Descriptor: | Ephrin type-B receptor 2 | Authors: | Goldgur, Y, Paavilainen, S, Nikolov, D.B, Himanen, J.P. | Deposit date: | 2008-10-08 | Release date: | 2008-10-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the ligand-binding domain of the EphB2 receptor at 2 A resolution. Acta Crystallogr.,Sect.F, 65, 2009
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7ZG6
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![BU of 7zg6 by Molmil](/molmil-images/mine/7zg6) | TacA1 antitoxin | Descriptor: | DUF1778 domain-containing protein, MAGNESIUM ION | Authors: | Grabe, G.J, Morgan, R.M.L, Helaine, S. | Deposit date: | 2022-04-01 | Release date: | 2023-10-11 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Molecular stripping underpins derepression of a toxin-antitoxin system. Nat.Struct.Mol.Biol., 2024
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7ZG5
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![BU of 7zg5 by Molmil](/molmil-images/mine/7zg5) | The crystal structure of Salmonella TacAT3-DNA complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Acetyltransferase, BARIUM ION, ... | Authors: | Grabe, G.J, Morgan, R.M.L, Helaine, S. | Deposit date: | 2022-04-01 | Release date: | 2023-10-11 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular stripping underpins derepression of a toxin-antitoxin system. Nat.Struct.Mol.Biol., 2024
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1ZC2
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![BU of 1zc2 by Molmil](/molmil-images/mine/1zc2) | Crystal Structure of plasmid-encoded class C beta-lactamase CMY-2 complexed with citrate molecule | Descriptor: | CITRIC ACID, beta-lactamase class C | Authors: | Bauvois, C, Jacquamet, L, Fieulaine, S, Frere, J.-M, Galleni, M, Ferrer, J.-L. | Deposit date: | 2005-04-10 | Release date: | 2006-04-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystallographic structure of plasmid-encoded CMY-2 beta-lactamase revealed citrate molecule in the active site. To be Published
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1K93
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![BU of 1k93 by Molmil](/molmil-images/mine/1k93) | Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF) in complex with calmodulin | Descriptor: | CALCIUM ION, CALMODULIN, CALMODULIN-SENSITIVE ADENYLATE CYCLASE, ... | Authors: | Drum, C.L, Yan, S.-Z, Bard, J, Shen, Y.-Q, Lu, D, Soelaiman, S, Grabarek, Z, Bohm, A, Tang, W.-J. | Deposit date: | 2001-10-26 | Release date: | 2002-01-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structural basis for the activation of anthrax adenylyl cyclase exotoxin by calmodulin. Nature, 415, 2002
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