3BMP
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5DTR
| Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine] | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | Deposit date: | 2015-09-18 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket. Acs Med.Chem.Lett., 7, 2016
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5DTQ
| Crystal structure of Dot1L in complex with inhibitor CPD3 [(2,6-dichlorophenyl)(quinolin-6-yl)methanone] | Descriptor: | (2,6-dichlorophenyl)(quinolin-6-yl)methanone, Histone-lysine N-methyltransferase, H3 lysine-79 specific | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | Deposit date: | 2015-09-18 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket. Acs Med.Chem.Lett., 7, 2016
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5DTM
| Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide] | Descriptor: | 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | Deposit date: | 2015-09-18 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket. Acs Med.Chem.Lett., 7, 2016
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1ELR
| Crystal structure of the TPR2A domain of HOP in complex with the HSP90 peptide MEEVD | Descriptor: | HSP90-PEPTIDE MEEVD, NICKEL (II) ION, TPR2A-DOMAIN OF HOP | Authors: | Scheufler, C, Brinker, A, Hartl, F.U, Moarefi, I. | Deposit date: | 2000-03-14 | Release date: | 2000-04-26 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of TPR domain-peptide complexes: critical elements in the assembly of the Hsp70-Hsp90 multichaperone machine. Cell(Cambridge,Mass.), 101, 2000
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1ELW
| Crystal structure of the TPR1 domain of HOP in complex with a HSC70 peptide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HSC70-PEPTIDE, NICKEL (II) ION, ... | Authors: | Scheufler, C, Brinker, A, Hartl, F.U, Moarefi, I. | Deposit date: | 2000-03-14 | Release date: | 2000-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of TPR domain-peptide complexes: critical elements in the assembly of the Hsp70-Hsp90 multichaperone machine Cell(Cambridge,Mass.), 101, 2000
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8A0V
| Crystal structure of TEAD3 in complex with CPD2 | Descriptor: | DIMETHYL SULFOXIDE, MYRISTIC ACID, PHOSPHATE ION, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2022-05-30 | Release date: | 2022-08-17 | Last modified: | 2022-10-19 | Method: | X-RAY DIFFRACTION (2.699 Å) | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition. Chemmedchem, 17, 2022
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8A0U
| Crystal structure of TEAD3 in complex with CPD4 | Descriptor: | 2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide, MYRISTIC ACID, PHOSPHATE ION, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2022-05-30 | Release date: | 2022-08-17 | Last modified: | 2022-10-19 | Method: | X-RAY DIFFRACTION (2.895 Å) | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition. Chemmedchem, 17, 2022
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6Y20
| Crystal structure of Protein Scalloped (222-440) bound to Protein Vestigial (298-337) | Descriptor: | AMINO GROUP, MYRISTIC ACID, Protein scalloped, ... | Authors: | Scheufler, C, Villard, F, Bokhovchuk, F. | Deposit date: | 2020-02-14 | Release date: | 2020-10-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.849 Å) | Cite: | A new perspective on the interaction between the Vg/VGLL1-3 proteins and the TEAD transcription factors. Sci Rep, 10, 2020
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8CAA
| Crystal structure of TEAD4 in complex with YTP-13 | Descriptor: | (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid, 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide, PHOSPHATE ION, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2023-01-24 | Release date: | 2023-04-12 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors. Chemmedchem, 18, 2023
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3UGC
| Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594 | Descriptor: | 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide, MALONATE ION, Tyrosine-protein kinase JAK2 | Authors: | Scheufler, C, Tavares, G.A, Manley, P.W, Pissot-Soldermann, C, Kroemer, M. | Deposit date: | 2011-11-02 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent. Cancer Discov, 2, 2012
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4MTA
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8C17
| Crystal structure of TEAD4 in complex with peptide 1 | Descriptor: | GLYCEROL, MYRISTIC ACID, Stapled peptide, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2022-12-20 | Release date: | 2023-03-15 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Biochemical and Structural Characterization of a Peptidic Inhibitor of the YAP:TEAD Interaction That Binds to the alpha-Helix Pocket on TEAD. Acs Chem.Biol., 18, 2023
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3M42
| Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor | Descriptor: | 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | Authors: | Scheufler, C, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Kroemer, M. | Deposit date: | 2010-03-10 | Release date: | 2011-03-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity To be Published
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5HHW
| Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. | Descriptor: | 1,2-ETHANEDIOL, 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine, Insulin receptor | Authors: | Scheufler, C, Izaac, A, Stauffer, F. | Deposit date: | 2016-01-11 | Release date: | 2016-04-13 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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6TE6
| Crystal structure of Dot1L in complex with an inhibitor (compound 3). | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine | Authors: | Scheufler, C, Stauffer, F, Be, C, Moebitz, H. | Deposit date: | 2019-11-11 | Release date: | 2019-12-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse. Acs Med.Chem.Lett., 10, 2019
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6TEL
| Crystal structure of Dot1L in complex with an inhibitor (compound 10). | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, POTASSIUM ION, ... | Authors: | Scheufler, C, Stauffer, F, Be, C, Moebitz, H. | Deposit date: | 2019-11-12 | Release date: | 2019-12-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse. Acs Med.Chem.Lett., 10, 2019
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6TEN
| Crystal structure of Dot1L in complex with an inhibitor (compound 11). | Descriptor: | 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Scheufler, C, Stauffer, F, Be, C, Moebitz, H. | Deposit date: | 2019-11-12 | Release date: | 2019-12-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse. Acs Med.Chem.Lett., 10, 2019
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6SEN
| TEAD4 bound to a FAM181A peptide | Descriptor: | Protein FAM181A, SULFATE ION, Transcriptional enhancer factor TEF-3 | Authors: | Scheufler, C, Villard, F. | Deposit date: | 2019-07-30 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Identification of FAM181A and FAM181B as new interactors with the TEAD transcription factors. Protein Sci., 29, 2020
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6SEO
| TEAD4 bound to a FAM181B peptide | Descriptor: | Protein FAM181B, Transcriptional enhancer factor TEF-3 | Authors: | Scheufler, C, Villard, F. | Deposit date: | 2019-07-30 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Identification of FAM181A and FAM181B as new interactors with the TEAD transcription factors. Protein Sci., 29, 2020
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6TFP
| BTK in complex with LOU064, a potent and highly selective covalent inhibitor | Descriptor: | SODIUM ION, Tyrosine-protein kinase BTK, ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide | Authors: | Scheufler, C, Hinniger, A, Gutmann, S. | Deposit date: | 2019-11-14 | Release date: | 2020-03-04 | Last modified: | 2020-06-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 63, 2020
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5NH3
| CRYSTAL STRUCTURE OF THE Activin receptor type-2A LIGAND BINDING DOMAIN IN COMPLEX WITH BIMAGRUMAB FV | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Activin receptor type-2A, ... | Authors: | Scheufler, C. | Deposit date: | 2017-03-21 | Release date: | 2017-11-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Blockade of activin type II receptors with a dual anti-ActRIIA/IIB antibody is critical to promote maximal skeletal muscle hypertrophy. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5DRT
| Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide] | Descriptor: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | Deposit date: | 2015-09-16 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach. Acs Med.Chem.Lett., 7, 2016
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5DSX
| Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one] | Descriptor: | 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | Deposit date: | 2015-09-17 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach. Acs Med.Chem.Lett., 7, 2016
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5DT2
| Crystal structure of Dot1L in complex with inhibitor CPD11 [N4-methyl-N2-(2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl)pyrimidine-2,4-diamine] | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine, ... | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | Deposit date: | 2015-09-17 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach. Acs Med.Chem.Lett., 7, 2016
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