7T58
 
 | | Crystal structure of Miz1 BTB domain | | Descriptor: | DIMETHYL SULFOXIDE, Zinc finger and BTB domain-containing protein 17 | | Authors: | Linhares, B.M, Cierpicki, T. | | Deposit date: | 2021-12-11 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.05333114 Å) | | Cite: | Prediction of BTB domain ligandability guided by protein dynamics
To Be Published
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7JFY
 | | GAS41 YEATS domain in complex with 5 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide, ... | | Authors: | Linhares, B.M, Listunov, D, Winkler, A, Grembecka, J, Cierpicki, T. | | Deposit date: | 2020-07-17 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.100557 Å) | | Cite: | GAS41 YEATS domain in complex with 5
To Be Published
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6OPJ
 | | Menin in complex with peptide inhibitor 25 | | Descriptor: | DIMETHYL SULFOXIDE, Menin, Peptide inhibitor 25, ... | | Authors: | Linhares, B.M, Fortuna, P, Cierpicki, T, Grembecka, J, Berlicki, L. | | Deposit date: | 2019-04-25 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5006572 Å) | | Cite: | Covalent and noncovalent constraints yield a figure eight-like conformation of a peptide inhibiting the menin-MLL interaction.
Eur.J.Med.Chem., 207, 2020
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6O5I
 | | Menin in complex with MI-3454 | | Descriptor: | DIMETHYL SULFOXIDE, Menin, SULFATE ION, ... | | Authors: | Linhares, B.M, Klossowski, S, Cierpicki, T, Grembecka, J. | | Deposit date: | 2019-03-03 | | Release date: | 2020-01-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.24025619 Å) | | Cite: | Menin inhibitor MI-3454 induces remission in MLL1-rearranged and NPM1-mutated models of leukemia.
J.Clin.Invest., 130, 2020
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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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9BD2
 | | MAGE-A3 MHD crystal soaked with KL861 | | Descriptor: | (furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone, Melanoma-associated antigen 3 | | Authors: | Butrin, A, Krone, M.W, Li, K, Bond, M.J, Linhares, B.M, Crews, C. | | Deposit date: | 2024-04-10 | | Release date: | 2024-09-18 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Development of Ligands and Degraders Targeting MAGE-A3.
J.Am.Chem.Soc., 146, 2024
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8FMU
 | | Crystal structure of human Brachyury G177D variant in complex with SJF-4601 | | Descriptor: | N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide, T-box transcription factor T | | Authors: | Bebenek, A, Linhares, B, Jaime-Figueroa, S, Butrin, A, Crews, C. | | Deposit date: | 2022-12-24 | | Release date: | 2024-02-28 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Development of a Small Molecule Downmodulator for the Transcription Factor Brachyury.
Angew.Chem.Int.Ed.Engl., 63, 2024
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6BY8
 | | Menin in complex with MI-1482 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Borkin, T, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.
J.Med.Chem., 61, 2018
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6BXY
 | | Menin in complex with MI-1481 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Borkin, D, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2017-12-19 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.
J.Med.Chem., 61, 2018
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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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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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5VNA
 | | Crystal structure of human YEATS domain | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, SULFATE ION, ... | | Authors: | Cho, H.J, Cierpicki, T. | | Deposit date: | 2017-04-29 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | GAS41 Recognizes Diacetylated Histone H3 through a Bivalent Binding Mode.
ACS Chem. Biol., 13, 2018
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5VNB
 | | YEATS in complex with histone H3 | | Descriptor: | 1,2-ETHANEDIOL, H3K23acK27ac peptide, SULFATE ION, ... | | Authors: | Cho, H.J, Cierpicki, T. | | Deposit date: | 2017-04-29 | | Release date: | 2018-09-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | GAS41 Recognizes Diacetylated Histone H3 through a Bivalent Binding Mode.
ACS Chem. Biol., 13, 2018
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