6WI8
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6WZW
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![BU of 6wzw by Molmil](/molmil-images/mine/6wzw) | Ash1L SET domain in complex with AS-85 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone-lysine N-methyltransferase ASH1L, N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide, ... | Authors: | Li, H, Deng, J, Cierpicki, T, Grembecka, J. | Deposit date: | 2020-05-14 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity. Nat Commun, 12, 2021
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6X0P
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![BU of 6x0p by Molmil](/molmil-images/mine/6x0p) | Ash1L SET domain Q2265A mutant in complex with AS-5 | Descriptor: | 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide, Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ... | Authors: | Rogawski, D.S, Li, H, Borkin, D, Cierpicki, T, Grembecka, J. | Deposit date: | 2020-05-17 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity. Nat Commun, 12, 2021
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6KQQ
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![BU of 6kqq by Molmil](/molmil-images/mine/6kqq) | NSD1 SET domain in complex with BT3 and SAM | Descriptor: | 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol, 2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol, CALCIUM ION, ... | Authors: | Cho, H.J, Cierpicki, T. | Deposit date: | 2019-08-18 | Release date: | 2020-09-02 | Last modified: | 2022-03-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Covalent inhibition of NSD1 histone methyltransferase. Nat.Chem.Biol., 16, 2020
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6KQP
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![BU of 6kqp by Molmil](/molmil-images/mine/6kqp) | NSD1 SET domain in complex with SAM | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific, S-ADENOSYLMETHIONINE, ... | Authors: | Cho, H.J, Cierpicki, T. | Deposit date: | 2019-08-18 | Release date: | 2020-09-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Covalent inhibition of NSD1 histone methyltransferase. Nat.Chem.Biol., 16, 2020
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3RE2
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![BU of 3re2 by Molmil](/molmil-images/mine/3re2) | Crystal structure of menin reveals the binding site for Mixed Lineage Leukemia (MLL) protein | Descriptor: | GLYCEROL, Predicted protein | Authors: | Murai, M.J, Chruszcz, M, Reddy, G, Grembecka, J, Cierpicki, T. | Deposit date: | 2011-04-02 | Release date: | 2011-07-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of Menin Reveals Binding Site for Mixed Lineage Leukemia (MLL) Protein. J.Biol.Chem., 286, 2011
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5VNA
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![BU of 5vna by Molmil](/molmil-images/mine/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
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![BU of 5vnb by Molmil](/molmil-images/mine/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: | 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
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1V1T
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![BU of 1v1t by Molmil](/molmil-images/mine/1v1t) | Crystal structure of the PDZ tandem of human syntenin in complex with TNEYKV peptide | Descriptor: | BENZOIC ACID, SYNTENIN 1, TNEYKV PEPTIDE | Authors: | Grembecka, J, Cierpicki, T, Devedjiev, Y, Cooper, D.R, Derewenda, U, Derewenda, Z.S. | Deposit date: | 2004-04-23 | Release date: | 2005-06-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Binding of the Pdz Tandem of Syntenin to Target Proteins. Biochemistry, 45, 2006
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1W9Q
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![BU of 1w9q by Molmil](/molmil-images/mine/1w9q) | Crystal structure of the PDZ tandem of human syntenin in complex with TNEFAF peptide | Descriptor: | BENZOIC ACID, SYNTENIN 1, TNEFAF PEPTIDE | Authors: | Grembecka, J, Cierpicki, T, Devedjiev, Y, Cooper, D.R, Derewenda, Z.S. | Deposit date: | 2004-10-15 | Release date: | 2006-03-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Binding of the Pdz Tandem of Syntenin to Target Proteins. Biochemistry, 45, 2006
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6BY8
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![BU of 6by8 by Molmil](/molmil-images/mine/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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1YBO
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![BU of 1ybo by Molmil](/molmil-images/mine/1ybo) | Crystal structure of the PDZ tandem of human syntenin with syndecan peptide | Descriptor: | Syndecan-4, Syntenin 1 | Authors: | Grembecka, J, Cooper, D.R, Cierpicki, T, Kang, B.S, Devedjiev, Y, Derewenda, Z. | Deposit date: | 2004-12-21 | Release date: | 2006-01-10 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The binding of the PDZ tandem of syntenin to target proteins Biochemistry, 45, 2006
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2B8A
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![BU of 2b8a by Molmil](/molmil-images/mine/2b8a) | High Resolution Structure of the HDGF PWWP Domain | Descriptor: | Hepatoma-derived growth factor | Authors: | Lukasik, S.M, Cierpicki, T, Borloz, M, Grembecka, J, Everett, A, Bushweller, J.H. | Deposit date: | 2005-10-06 | Release date: | 2005-12-06 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | High resolution structure of the HDGF PWWP domain: a potential DNA binding domain. Protein Sci., 15, 2006
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6BXY
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![BU of 6bxy by Molmil](/molmil-images/mine/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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4OG4
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![BU of 4og4 by Molmil](/molmil-images/mine/4og4) | Human menin with bound inhibitor MIV-3S | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4OG3
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![BU of 4og3 by Molmil](/molmil-images/mine/4og3) | Human menin with bound inhibitor MIV-3R | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4OG8
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![BU of 4og8 by Molmil](/molmil-images/mine/4og8) | Human menin with bound inhibitor MIV-6R | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, 4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4OG6
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![BU of 4og6 by Molmil](/molmil-images/mine/4og6) | Human menin with bound inhibitor MIV-4 | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4OG5
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![BU of 4og5 by Molmil](/molmil-images/mine/4og5) | Human menin with bound inhibitor MIV-5 | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4OG7
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![BU of 4og7 by Molmil](/molmil-images/mine/4og7) | Human menin with bound inhibitor MIV-7 | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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1MJD
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![BU of 1mjd by Molmil](/molmil-images/mine/1mjd) | Structure of N-terminal domain of human doublecortin | Descriptor: | DOUBLECORTIN | Authors: | Kim, M.H, Cierpicki, T, Derewenda, U, Krowarsch, D, Feng, Y, Devedjiev, Y, Dauter, Z, Walsh, C.A, Otlewski, J, Bushweller, J.H, Derewenda, Z.S. | Deposit date: | 2002-08-27 | Release date: | 2003-04-29 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The DCX-domain Tandems of Doublecortin and Doublecortin-like Kinase Nat.Struct.Biol., 10, 2003
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4X5Z
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![BU of 4x5z by Molmil](/molmil-images/mine/4x5z) | menin in complex with MI-136 | Descriptor: | 1,2-ETHANEDIOL, 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: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | Deposit date: | 2014-12-06 | Release date: | 2015-04-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo. Cancer Cell, 27, 2015
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4X5Y
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![BU of 4x5y by Molmil](/molmil-images/mine/4x5y) | Menin in complex with MI-503 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, ... | Authors: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | Deposit date: | 2014-12-06 | Release date: | 2015-04-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo. Cancer Cell, 27, 2015
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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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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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