4B2C
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![BU of 4b2c by Molmil](/molmil-images/mine/4b2c) | Structure of the factor Xa-like trypsin variant triple-Ala (TPA) in complex with eglin C | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | Authors: | Menzel, A, Neumann, P, Stubbs, M.T. | Deposit date: | 2012-07-13 | Release date: | 2012-08-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Thermodynamic signatures in macromolecular interactions involving conformational flexibility. Biol.Chem., 395, 2014
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5LQT
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4B71
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![BU of 4b71 by Molmil](/molmil-images/mine/4b71) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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6RPR
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6RYZ
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![BU of 6ryz by Molmil](/molmil-images/mine/6ryz) | SalL with S-adenosyl methionine | Descriptor: | 1,2-ETHANEDIOL, Adenosyl-chloride synthase, CHLORIDE ION, ... | Authors: | McKean, I, Frese, A, Cuetos, A, Burley, G, Grogan, G. | Deposit date: | 2019-06-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | S-Adenosyl Methionine Cofactor Modifications Enhance the Biocatalytic Repertoire of Small Molecule C-Alkylation. Angew.Chem.Int.Ed.Engl., 58, 2019
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5LG1
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![BU of 5lg1 by Molmil](/molmil-images/mine/5lg1) | Room temperature structure of human IgG4-Fc from crystals analysed in situ | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-4 chain C region | Authors: | Davies, A.M, Rispens, T, Ooijevaar-de Heer, P, Aalberse, R.C, Sutton, B.J. | Deposit date: | 2016-07-05 | Release date: | 2016-12-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Room temperature structure of human IgG4-Fc from crystals analysed in situ. Mol. Immunol., 81, 2016
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5HVX
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![BU of 5hvx by Molmil](/molmil-images/mine/5hvx) | Full length Wild-Type Open-form Sodium Channel NavMs | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DODECAETHYLENE GLYCOL, ... | Authors: | Sula, A, Booker, J.E, Naylor, C.E, Wallace, B.A. | Deposit date: | 2016-01-28 | Release date: | 2017-03-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The complete structure of an activated open sodium channel. Nat Commun, 8, 2017
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4B6F
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![BU of 4b6f by Molmil](/molmil-images/mine/4b6f) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (4-phenoxyphenyl)methylazanium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ... | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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8P9H
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![BU of 8p9h by Molmil](/molmil-images/mine/8p9h) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9K
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![BU of 8p9k by Molmil](/molmil-images/mine/8p9k) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9I
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![BU of 8p9i by Molmil](/molmil-images/mine/8p9i) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9J
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![BU of 8p9j by Molmil](/molmil-images/mine/8p9j) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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5NHL
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![BU of 5nhl by Molmil](/molmil-images/mine/5nhl) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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8A6H
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![BU of 8a6h by Molmil](/molmil-images/mine/8a6h) | Small molecule stabilizer (compound 7) for C-RAF and 14-3-3 | Descriptor: | 14-3-3 protein sigma, 3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one, CHLORIDE ION, ... | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | Deposit date: | 2022-06-17 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers. Acs Cent.Sci., 9, 2023
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8A68
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![BU of 8a68 by Molmil](/molmil-images/mine/8a68) | Small molecule stabilizer (compound 5) for C-RAF(pS259) and 14-3-3 | Descriptor: | 14-3-3 protein sigma, MAGNESIUM ION, RAF proto-oncogene serine/threonine-protein kinase, ... | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | Deposit date: | 2022-06-16 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers. Acs Cent.Sci., 9, 2023
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8A6F
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![BU of 8a6f by Molmil](/molmil-images/mine/8a6f) | Small molecule stabilizer (compound 8) for C-RAF and 14-3-3 | Descriptor: | 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | Deposit date: | 2022-06-17 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers. Acs Cent.Sci., 9, 2023
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7NCE
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![BU of 7nce by Molmil](/molmil-images/mine/7nce) | Glutathione-S-transferase GliG mutant N27A | Descriptor: | 1,2-ETHANEDIOL, Glutathione S-transferase GliG | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2021-01-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NCD
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![BU of 7ncd by Molmil](/molmil-images/mine/7ncd) | Glutathione-S-transferase GliG mutant N27D | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glutathione S-transferase GliG, ... | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2021-01-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NCO
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![BU of 7nco by Molmil](/molmil-images/mine/7nco) | Glutathione-S-transferase GliG mutant K127R | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glutathione S-transferase GliG | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2021-01-29 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NCN
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![BU of 7ncn by Molmil](/molmil-images/mine/7ncn) | Glutathione-S-transferase GliG mutant S83A | Descriptor: | 1,2-ETHANEDIOL, Glutathione S-transferase GliG | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2021-01-29 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NC3
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7NCP
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![BU of 7ncp by Molmil](/molmil-images/mine/7ncp) | Glutathione-S-transferase GliG mutant K127A | Descriptor: | 1,2-ETHANEDIOL, Glutathione S-transferase GliG, SODIUM ION | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2021-01-29 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin. Angew.Chem.Int.Ed.Engl., 60, 2021
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6CNP
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7O6L
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![BU of 7o6l by Molmil](/molmil-images/mine/7o6l) | Crystal structure of C. elegans ERH-2 | Descriptor: | Enhancer of rudimentary homolog 2 | Authors: | Falk, S, Ketting, R.F. | Deposit date: | 2021-04-11 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural basis of PETISCO complex assembly during piRNA biogenesis in C. elegans . Genes Dev., 35, 2021
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7XTP
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![BU of 7xtp by Molmil](/molmil-images/mine/7xtp) | eIF4E in Complex with a Disulphide-Free Autonomous VH Domain | Descriptor: | Eukaryotic translation initiation factor 4E, VH-S4ss, [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE | Authors: | Brown, C.J, Frosi, Y, Jiang, S, Lin, Y.C. | Deposit date: | 2022-05-17 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.828 Å) | Cite: | Engineering an autonomous VH domain to modulate intracellular pathways and to interrogate the eIF4F complex. Nat Commun, 13, 2022
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