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7JFY
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BU of 7jfy by Molmil
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
7T58
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BU of 7t58 by Molmil
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
6OPJ
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BU of 6opj by Molmil
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
6O5I
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BU of 6o5i by Molmil
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
6CQ1
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BU of 6cq1 by Molmil
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
6C3L
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BU of 6c3l by Molmil
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
6BY8
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BU of 6by8 by Molmil
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
5VNA
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BU of 5vna by Molmil
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
5VNB
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BU of 5vnb by Molmil
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:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:GAS41 Recognizes Diacetylated Histone H3 through a Bivalent Binding Mode.
ACS Chem. Biol., 13, 2018
6BXY
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BU of 6bxy by Molmil
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
6C3N
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BU of 6c3n by Molmil
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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