4ASK
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![BU of 4ask by Molmil](/molmil-images/mine/4ask) | CRYSTAL STRUCTURE OF JMJD3 WITH GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ... | Authors: | Chung, C, Mosley, J, Liddle, J. | Deposit date: | 2012-05-01 | Release date: | 2012-07-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response Nature, 488, 2012
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2JBH
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![BU of 2jbh by Molmil](/molmil-images/mine/2jbh) | Human phosphoribosyl transferase domain containing 1 | Descriptor: | CALCIUM ION, GUANOSINE-5'-MONOPHOSPHATE, PHOSPHATE ION, ... | Authors: | Welin, M, Stenmark, P, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Edwards, A, Eklund, H, Ericsson, U.B, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg Schiavone, L, Hogbom, M, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Sundstrom, M, Uppenberg, J, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Nordlund, P. | Deposit date: | 2006-12-07 | Release date: | 2006-12-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Functional Studies of the Human Phosphoribosyltransferase Domain Containing Protein 1. FEBS J., 277, 2010
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2XUE
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![BU of 2xue by Molmil](/molmil-images/mine/2xue) | CRYSTAL STRUCTURE OF JMJD3 | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ... | Authors: | Chung, C, Rowland, P, Mosley, J, Thomas, P.J. | Deposit date: | 2010-10-19 | Release date: | 2011-12-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response Nature, 488, 2012
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6D0W
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![BU of 6d0w by Molmil](/molmil-images/mine/6d0w) | |
3VJM
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![BU of 3vjm by Molmil](/molmil-images/mine/3vjm) | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a prolylthiazolidine inhibitor #1 | Descriptor: | 1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | Deposit date: | 2011-10-24 | Release date: | 2012-08-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fused bicyclic heteroarylpiperazine-substituted l-prolylthiazolidines as highly potent DPP-4 inhibitors lacking the electrophilic nitrile group Bioorg.Med.Chem., 20, 2012
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8CUL
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![BU of 8cul by Molmil](/molmil-images/mine/8cul) | Xray ray crystal structure of OXA-24/40 in complex with CR167 | Descriptor: | 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8CUQ
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![BU of 8cuq by Molmil](/molmil-images/mine/8cuq) | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6e | Descriptor: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8CUO
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![BU of 8cuo by Molmil](/molmil-images/mine/8cuo) | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6e | Descriptor: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8CUM
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![BU of 8cum by Molmil](/molmil-images/mine/8cum) | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6d | Descriptor: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8CUP
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![BU of 8cup by Molmil](/molmil-images/mine/8cup) | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6d | Descriptor: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8EHX
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![BU of 8ehx by Molmil](/molmil-images/mine/8ehx) | cryo-EM structure of TMEM63B in LMNG | Descriptor: | CSC1-like protein 2 | Authors: | Zheng, W, Fu, T.M, Holt, J.R. | Deposit date: | 2022-09-14 | Release date: | 2023-08-23 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | TMEM63 proteins function as monomeric high-threshold mechanosensitive ion channels. Neuron, 111, 2023
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8EHW
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![BU of 8ehw by Molmil](/molmil-images/mine/8ehw) | |
5I89
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![BU of 5i89 by Molmil](/molmil-images/mine/5i89) | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I83
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![BU of 5i83 by Molmil](/molmil-images/mine/5i83) | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I8B
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![BU of 5i8b by Molmil](/molmil-images/mine/5i8b) | CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5218 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I8G
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![BU of 5i8g by Molmil](/molmil-images/mine/5i8g) | CBP in complex with Cpd637 ((R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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1PEA
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![BU of 1pea by Molmil](/molmil-images/mine/1pea) | |
7E3L
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![BU of 7e3l by Molmil](/molmil-images/mine/7e3l) | Ultrapotent SARS-CoV-2 neutralizing antibodies with protective efficacy against newly emerged mutational variants | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 58G6 heavy chain, 58G6 light chain, ... | Authors: | Guo, H, Li, T, Liu, F, Gao, Y, Ji, X, Yang, H. | Deposit date: | 2021-02-09 | Release date: | 2021-09-15 | Last modified: | 2022-03-02 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Potent SARS-CoV-2 neutralizing antibodies with protective efficacy against newly emerged mutational variants. Nat Commun, 12, 2021
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7E3K
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![BU of 7e3k by Molmil](/molmil-images/mine/7e3k) | Ultrapotent SARS-CoV-2 neutralizing antibodies with protective efficacy against newly emerged mutational variants | Descriptor: | 13G9 heavy chain, 13G9 light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Guo, H, Li, T, Liu, F, Gao, Y, Ji, X, Yang, H. | Deposit date: | 2021-02-09 | Release date: | 2021-09-15 | Last modified: | 2022-03-02 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Potent SARS-CoV-2 neutralizing antibodies with protective efficacy against newly emerged mutational variants. Nat Commun, 12, 2021
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4IWV
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![BU of 4iwv by Molmil](/molmil-images/mine/4iwv) | Crystals structure of Human Glucokinase in complex with small molecule activator | Descriptor: | (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide, Glucokinase isoform 3, SODIUM ION, ... | Authors: | Ogg, D.J, Hargreaves, D, Gerhardt, S, Flavell, L, McAlister, M. | Deposit date: | 2013-01-24 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Optimising pharmacokinetics of glucokinase activators with matched triplicate design sets the discovery of AZD3651 and AZD9485 To be Published
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5GUD
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5W0Q
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![BU of 5w0q by Molmil](/molmil-images/mine/5w0q) | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | Authors: | Murray, J.M. | Deposit date: | 2017-05-31 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
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5W6E
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![BU of 5w6e by Molmil](/molmil-images/mine/5w6e) | PDE1b complexed with compound 3S | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Vajdos, F.F. | Deposit date: | 2017-06-16 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1. J. Med. Chem., 61, 2018
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5W0F
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![BU of 5w0f by Molmil](/molmil-images/mine/5w0f) | CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | Authors: | Murray, J.M. | Deposit date: | 2017-05-30 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
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5W0L
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![BU of 5w0l by Molmil](/molmil-images/mine/5w0l) | CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | Authors: | Murray, J.M. | Deposit date: | 2017-05-31 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.549 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
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