7RJ8
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![BU of 7rj8 by Molmil](/molmil-images/mine/7rj8) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Pokross, M, Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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7RJ6
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![BU of 7rj6 by Molmil](/molmil-images/mine/7rj6) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.132 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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7RJ7
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![BU of 7rj7 by Molmil](/molmil-images/mine/7rj7) | |
5ZJN
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![BU of 5zjn by Molmil](/molmil-images/mine/5zjn) | |
7UCU
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![BU of 7ucu by Molmil](/molmil-images/mine/7ucu) | Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 85K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-17 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UEC
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![BU of 7uec by Molmil](/molmil-images/mine/7uec) | Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 50 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-21 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UEI
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![BU of 7uei by Molmil](/molmil-images/mine/7uei) | Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 100 K, 1.2 A, crystal 16 | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-21 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UDE
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![BU of 7ude by Molmil](/molmil-images/mine/7ude) | Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 125 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-18 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UC9
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![BU of 7uc9 by Molmil](/molmil-images/mine/7uc9) | Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 45 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-16 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UEF
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![BU of 7uef by Molmil](/molmil-images/mine/7uef) | Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 85 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-21 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UEE
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![BU of 7uee by Molmil](/molmil-images/mine/7uee) | Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 75 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-21 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UDR
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![BU of 7udr by Molmil](/molmil-images/mine/7udr) | Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 25 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-20 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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6BQK
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![BU of 6bqk by Molmil](/molmil-images/mine/6bqk) | |
7UA6
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![BU of 7ua6 by Molmil](/molmil-images/mine/7ua6) | Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 25K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-11 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UEJ
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![BU of 7uej by Molmil](/molmil-images/mine/7uej) | horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 150 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-21 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UCA
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![BU of 7uca by Molmil](/molmil-images/mine/7uca) | Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 65 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-16 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UHW
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![BU of 7uhw by Molmil](/molmil-images/mine/7uhw) | Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol at 120 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-27 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UHX
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![BU of 7uhx by Molmil](/molmil-images/mine/7uhx) | Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol at 150 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-27 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UDD
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![BU of 7udd by Molmil](/molmil-images/mine/7udd) | Horse liver alcohol dehydrogenase complexed with NAD+ and 2,2,2-trifluoroethanol at 150 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-18 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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7UHV
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![BU of 7uhv by Molmil](/molmil-images/mine/7uhv) | Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol at 50 K | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V, Gakhar, L. | Deposit date: | 2022-03-27 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases Acta Crystallogr.,Sect.D, D78, 2022
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6BQJ
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![BU of 6bqj by Molmil](/molmil-images/mine/6bqj) | |
5ZJB
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![BU of 5zjb by Molmil](/molmil-images/mine/5zjb) | |
5ZKN
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![BU of 5zkn by Molmil](/molmil-images/mine/5zkn) | |
4NWK
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![BU of 4nwk by Molmil](/molmil-images/mine/4nwk) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | Descriptor: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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4NWL
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![BU of 4nwl by Molmil](/molmil-images/mine/4nwl) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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