5TH0
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![BU of 5th0 by Molmil](/molmil-images/mine/5th0) | |
5THC
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![BU of 5thc by Molmil](/molmil-images/mine/5thc) | |
5V7R
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8SD4
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![BU of 8sd4 by Molmil](/molmil-images/mine/8sd4) | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 7 | Descriptor: | (S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | Authors: | Kadam, R.U, Zhu, X, Wilson, I.A. | Deposit date: | 2023-04-06 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry. Proc.Natl.Acad.Sci.USA, 121, 2024
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8SD2
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![BU of 8sd2 by Molmil](/molmil-images/mine/8sd2) | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 4 | Descriptor: | (S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kadam, R.U, Zhu, X.Y, Wilson, I.A. | Deposit date: | 2023-04-06 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry. Proc.Natl.Acad.Sci.USA, 121, 2024
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5V2N
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![BU of 5v2n by Molmil](/molmil-images/mine/5v2n) | Crystal Structure of APO Human SETD8 | Descriptor: | 1,2-ETHANEDIOL, N-lysine methyltransferase KMT5A | Authors: | Skene, R.J. | Deposit date: | 2017-03-05 | Release date: | 2018-03-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The dynamic conformational landscape of the protein methyltransferase SETD8. Elife, 8, 2019
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5T0E
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![BU of 5t0e by Molmil](/molmil-images/mine/5t0e) | Crystal structure of H6 hemagglutinin G225D mutant from Taiwan (2013) H6N1 influenza virus in complex with LSTa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ... | Authors: | Wilson, I.A, Tzarum, N, Zhu, X. | Deposit date: | 2016-08-15 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.089 Å) | Cite: | A single mutation in Taiwanese H6N1 influenza hemagglutinin switches binding to human-type receptors. EMBO Mol Med, 9, 2017
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5T08
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7R6J
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![BU of 7r6j by Molmil](/molmil-images/mine/7r6j) | Co-crystal structure of Chaetomium glucosidase with compound 1 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2021-06-22 | Release date: | 2022-07-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.905 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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7REV
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![BU of 7rev by Molmil](/molmil-images/mine/7rev) | Co-crystal structure of Chaetomium glucosidase with compound 3 | Descriptor: | (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2021-07-13 | Release date: | 2022-08-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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5TGU
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7RD2
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![BU of 7rd2 by Molmil](/molmil-images/mine/7rd2) | Co-crystal structure of Chaetomium glucosidase with compound 2 | Descriptor: | (2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2021-07-09 | Release date: | 2023-02-22 | Last modified: | 2023-03-01 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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5T0B
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![BU of 5t0b by Molmil](/molmil-images/mine/5t0b) | Crystal structure of H6 hemagglutinin G225D mutant from Taiwan (2013) H6N1 influenza virus in complex with 6'-SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ... | Authors: | Wilson, I.A, Tzarum, N, Zhu, X. | Deposit date: | 2016-08-15 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | A single mutation in Taiwanese H6N1 influenza hemagglutinin switches binding to human-type receptors. EMBO Mol Med, 9, 2017
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5VJK
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![BU of 5vjk by Molmil](/molmil-images/mine/5vjk) | Crystal structure of H7 hemagglutinin mutant (V186K, K193T, G228S) from the influenza virus A/Shanghai/2/2013 (H7N9) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2, ... | Authors: | Zhu, X, Wilson, I.A. | Deposit date: | 2017-04-19 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.593 Å) | Cite: | Three mutations switch H7N9 influenza to human-type receptor specificity. PLoS Pathog., 13, 2017
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5VJM
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![BU of 5vjm by Molmil](/molmil-images/mine/5vjm) | Crystal structure of H7 hemagglutinin mutant (V186K, K193T, G228S) from the influenza virus A/Shanghai/2/2013 (H7N9) with LSTa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2, ... | Authors: | Zhu, X, Wilson, I.A. | Deposit date: | 2017-04-19 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.909 Å) | Cite: | Three mutations switch H7N9 influenza to human-type receptor specificity. PLoS Pathog., 13, 2017
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5VJL
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![BU of 5vjl by Molmil](/molmil-images/mine/5vjl) | Crystal structure of H7 hemagglutinin mutant (V186K, K193T, G228S) from the influenza virus A/Shanghai/2/2013 (H7N9) with LSTc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2, ... | Authors: | Zhu, X, Wilson, I.A. | Deposit date: | 2017-04-19 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.597 Å) | Cite: | Three mutations switch H7N9 influenza to human-type receptor specificity. PLoS Pathog., 13, 2017
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5THB
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5TGV
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5T0D
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![BU of 5t0d by Molmil](/molmil-images/mine/5t0d) | Crystal structure of H6 hemagglutinin G225D mutant from Taiwan (2013) H6N1 influenza virus in complex with 3'-SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ... | Authors: | Wilson, I.A, Tzarum, N, Zhu, X. | Deposit date: | 2016-08-15 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.864 Å) | Cite: | A single mutation in Taiwanese H6N1 influenza hemagglutinin switches binding to human-type receptors. EMBO Mol Med, 9, 2017
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6C3N
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![BU of 6c3n by Molmil](/molmil-images/mine/6c3n) | Crystal structure of BCL6 BTB domain in complex with compound 7CC5 | Descriptor: | B-cell lymphoma 6 protein, N-(2-phenylethyl)-N'-pyridin-3-ylthiourea | Authors: | Linhares, B, Cheng, H, Xue, F, Cierpicki, T. | Deposit date: | 2018-01-10 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.53170586 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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7KBG
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6C3L
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![BU of 6c3l by Molmil](/molmil-images/mine/6c3l) | Crystal structure of BCL6 BTB domain with compound 15f | Descriptor: | B-cell lymphoma 6 protein, N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea | Authors: | Linhares, B, Cheng, H, Cierpicki, T, Xue, F. | Deposit date: | 2018-01-10 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.46092153 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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6BOZ
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![BU of 6boz by Molmil](/molmil-images/mine/6boz) | Structure of human SETD8 in complex with covalent inhibitor MS4138 | Descriptor: | 1,2-ETHANEDIOL, N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide, N-lysine methyltransferase KMT5A | Authors: | Babault, N, Anqi, M, Jin, J. | Deposit date: | 2017-11-21 | Release date: | 2019-05-01 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The dynamic conformational landscape of the protein methyltransferase SETD8. Elife, 8, 2019
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7KBH
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6CQ1
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![BU of 6cq1 by Molmil](/molmil-images/mine/6cq1) | BCL6 BTB domain in complex with 15a | Descriptor: | 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide, B-cell lymphoma 6 protein | Authors: | Linhares, B.M, Cheng, H, Xue, F, Cierpicki, T. | Deposit date: | 2018-03-14 | Release date: | 2019-03-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69921041 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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