3UPC
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![BU of 3upc by Molmil](/molmil-images/mine/3upc) | A general strategy for the generation of human antibody variable domains with increased aggregation resistance | Descriptor: | DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, TETRAETHYLENE GLYCOL, ... | Authors: | Dudgeon, K, Rouet, R, Kokmeijer, I, Langley, D.B, Christ, D. | Deposit date: | 2011-11-17 | Release date: | 2012-06-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | General strategy for the generation of human antibody variable domains with increased aggregation resistance Proc.Natl.Acad.Sci.USA, 109, 2012
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2L0W
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![BU of 2l0w by Molmil](/molmil-images/mine/2l0w) | Solution NMR structure of the N-terminal PAS domain of HERG potassium channel | Descriptor: | Potassium voltage-gated channel, subfamily H (Eag-related), member 2, ... | Authors: | Ng, C.A, Hunter, M.J, Mobli, M, King, G.F, Kuchel, P.W, Vandenberg, J.I. | Deposit date: | 2010-07-19 | Release date: | 2011-01-26 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | The N-Terminal Tail of hERG Contains an Amphipathic alpha-Helix That Regulates Channel Deactivation PLoS ONE, 6, 2011
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2WPD
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![BU of 2wpd by Molmil](/molmil-images/mine/2wpd) | The Mg.ADP inhibited state of the yeast F1c10 ATP synthase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP SYNTHASE SUBUNIT 9, ... | Authors: | Dautant, A, Velours, J, Giraud, M.-F. | Deposit date: | 2009-08-05 | Release date: | 2010-07-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.432 Å) | Cite: | Crystal Structure of the Mg.Adp-Inhibited State of the Yeast F1C10-ATP Synthase. J.Biol.Chem., 285, 2010
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3B2Q
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![BU of 3b2q by Molmil](/molmil-images/mine/3b2q) | Intermediate position of ATP on its trail to the binding pocket inside the subunit B mutant R416W of the energy converter A1Ao ATP synthase | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ADENOSINE-5'-TRIPHOSPHATE, CITRIC ACID, ... | Authors: | Kumar, A, Manimekalai, M.S.S, Balakrishna, A.M, Hunke, C, Gruber, G. | Deposit date: | 2007-10-19 | Release date: | 2008-09-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Spectroscopic and crystallographic studies of the mutant R416W give insight into the nucleotide binding traits of subunit B of the A1Ao ATP synthase Proteins, 75, 2009
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3DSR
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![BU of 3dsr by Molmil](/molmil-images/mine/3dsr) | ADP in transition binding site in the subunit B of the energy converter A1Ao ATP synthase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, V-type ATP synthase beta chain | Authors: | Kumar, A, Manimekalai, S.M.S, Balakrishna, A.M, Gruber, G. | Deposit date: | 2008-07-14 | Release date: | 2009-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of the nucleotide-binding subunit B of the energy producer A1A0 ATP synthase in complex with adenosine diphosphate Acta Crystallogr.,Sect.D, 64, 2008
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3EIU
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![BU of 3eiu by Molmil](/molmil-images/mine/3eiu) | A second transient position of ATP on its trail to the nucleotide-binding site of subunit B of the motor protein A1Ao ATP synthase | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ADENOSINE-5'-TRIPHOSPHATE, V-type ATP synthase beta chain | Authors: | Manimekalai, S.M.S, Kumar, A, Balakrishna, A.M, Gruber, G. | Deposit date: | 2008-09-17 | Release date: | 2009-02-10 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.43 Å) | Cite: | A second transient position of ATP on its trail to the nucleotide-binding site of subunit B of the motor protein A(1)A(O) ATP synthase J.Struct.Biol., 166, 2009
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1H8E
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![BU of 1h8e by Molmil](/molmil-images/mine/1h8e) | (ADP.AlF4)2(ADP.SO4) bovine F1-ATPase (all three catalytic sites occupied) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BOVINE MITOCHONDRIAL F1-ATPASE, GLYCEROL, ... | Authors: | Menz, R.I, Walker, J.E, Leslie, A.G.W. | Deposit date: | 2001-02-02 | Release date: | 2001-08-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of Bovine Mitochondrial F1-ATPase with Nucleotide Bound to All Three Catalytic Sites: Implications for the Mechanism of Rotary Catalysis Cell(Cambridge,Mass.), 106, 2001
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1E79
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![BU of 1e79 by Molmil](/molmil-images/mine/1e79) | Bovine F1-ATPase inhibited by DCCD (dicyclohexylcarbodiimide) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP SYNTHASE ALPHA CHAIN HEART ISOFORM, ... | Authors: | Gibbons, C, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | Deposit date: | 2000-08-25 | Release date: | 2000-11-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Structure of the Central Stalk in Bovine F(1)-ATPase at 2.4 A Resolution. Nat.Struct.Biol., 7, 2000
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1W0K
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![BU of 1w0k by Molmil](/molmil-images/mine/1w0k) | ADP inhibited bovine F1-ATPase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP SYNTHASE ALPHA CHAIN HEART ISOFORM, MITOCHONDRIAL PRECURSOR, ... | Authors: | Kagawa, R, Montgomery, M.G, Braig, K, Walker, J.E, Leslie, A.G.W. | Deposit date: | 2004-06-08 | Release date: | 2004-07-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | The Structure of Bovine F1-ATPase Inhibited by Adp and Beryllium Fluoride Embo J., 23, 2004
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1W0J
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![BU of 1w0j by Molmil](/molmil-images/mine/1w0j) | Beryllium fluoride inhibited bovine F1-ATPase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP SYNTHASE ALPHA CHAIN HEART ISOFORM, MITOCHONDRIAL PRECURSOR, ... | Authors: | Kagawa, R, Montgomery, M.G, Braig, K, Walker, J.E, Leslie, A.G.W. | Deposit date: | 2004-06-08 | Release date: | 2004-07-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Structure of Bovine F1-ATPase Inhibited by Adp and Beryllium Fluoride Embo J., 23, 2004
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2CK3
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![BU of 2ck3 by Molmil](/molmil-images/mine/2ck3) | Azide inhibited bovine F1-ATPase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP SYNTHASE SUBUNIT ALPHA, MITOCHONDRIAL, ... | Authors: | Bowler, M.W, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | Deposit date: | 2006-04-10 | Release date: | 2006-05-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | How Azide Inhibits ATP Hydrolysis by the F-Atpases. Proc.Natl.Acad.Sci.USA, 103, 2006
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2HLD
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![BU of 2hld by Molmil](/molmil-images/mine/2hld) | Crystal structure of yeast mitochondrial F1-ATPase | Descriptor: | ATP synthase alpha chain, mitochondrial, ATP synthase beta chain, ... | Authors: | Kabaleeswaran, V, Puri, N, Walker, J.E, Leslie, A.G, Mueller, D.M. | Deposit date: | 2006-07-06 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Novel features of the rotary catalytic mechanism revealed in the structure of yeast F(1) ATPase. Embo J., 25, 2006
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2RKW
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![BU of 2rkw by Molmil](/molmil-images/mine/2rkw) | Intermediate position of ATP on its trail to the binding pocket inside the subunit B mutant R416W of the energy converter A1Ao ATP synthase | Descriptor: | V-type ATP synthase beta chain | Authors: | Kumar, A, Manimekalai, M.S.S, Balakrishna, A.M, Hunke, C, Gruber, G. | Deposit date: | 2007-10-18 | Release date: | 2008-09-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Spectroscopic and crystallographic studies of the mutant R416W give insight into the nucleotide binding traits of subunit B of the A1Ao ATP synthase Proteins, 75, 2009
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1E0R
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![BU of 1e0r by Molmil](/molmil-images/mine/1e0r) | Beta-apical domain of thermosome | Descriptor: | THERMOSOME | Authors: | Bosch, G, Baumeister, W, Essen, L.-O. | Deposit date: | 2000-04-06 | Release date: | 2000-08-19 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of the Beta-Apical Domain from Thermosome Reveals Structural Plasticity in Protrusion Region J.Mol.Biol., 301, 2000
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6TNC
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![BU of 6tnc by Molmil](/molmil-images/mine/6tnc) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TN9
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![BU of 6tn9 by Molmil](/molmil-images/mine/6tn9) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TND
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![BU of 6tnd by Molmil](/molmil-images/mine/6tnd) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TNB
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![BU of 6tnb by Molmil](/molmil-images/mine/6tnb) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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5ARF
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![BU of 5arf by Molmil](/molmil-images/mine/5arf) | SMYD2 in complex with small molecule inhibitor compound-2 | Descriptor: | N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ... | Authors: | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | Deposit date: | 2015-09-24 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2. J.Med.Chem., 59, 2016
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5ARG
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![BU of 5arg by Molmil](/molmil-images/mine/5arg) | SMYD2 in complex with SGC probe BAY-598 | Descriptor: | GLYCEROL, N-LYSINE METHYLTRANSFERASE SMYD2, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ... | Authors: | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | Deposit date: | 2015-09-24 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2. J.Med.Chem., 59, 2016
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6RSU
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![BU of 6rsu by Molmil](/molmil-images/mine/6rsu) | TBK1 in complex with Inhibitor compound 35 | Descriptor: | 3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one, Serine/threonine-protein kinase TBK1 | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | Deposit date: | 2019-05-22 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor. J.Med.Chem., 63, 2020
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6RSR
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![BU of 6rsr by Molmil](/molmil-images/mine/6rsr) | TBK1 in complex with compound 2 | Descriptor: | Serine/threonine-protein kinase TBK1, ~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | Deposit date: | 2019-05-22 | Release date: | 2020-01-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor. J.Med.Chem., 63, 2020
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6RST
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![BU of 6rst by Molmil](/molmil-images/mine/6rst) | TBK1 in complex with inhibitor compound 24 | Descriptor: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1 | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | Deposit date: | 2019-05-22 | Release date: | 2020-01-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor. J.Med.Chem., 63, 2020
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5N49
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![BU of 5n49 by Molmil](/molmil-images/mine/5n49) | BRPF2 in complex with Compound 7 | Descriptor: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 | Authors: | Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. | Deposit date: | 2017-02-10 | Release date: | 2017-05-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains. J. Med. Chem., 60, 2017
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5MG2
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![BU of 5mg2 by Molmil](/molmil-images/mine/5mg2) | Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe | Descriptor: | 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1 | Authors: | Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-11-20 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains. J. Med. Chem., 60, 2017
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