PDB: 161973 件ウェブページステータス検索Chemie searchBIRD

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6T0P	Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative 分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... 著者 Ngo, K, Heine, A, Klebe, G. 登録日 2019-10-03 公開日 2020-05-13 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (1.19 Å) 主引用文献 Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
6SY3	Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative 分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... 著者 Ngo, K, Heine, A, Klebe, G. 登録日 2019-09-27 公開日 2020-05-13 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (0.95 Å) 主引用文献 Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
6T0M	Cationic Trypsin in Complex with a D-Phe-Pro-diaminopyridine derivative 分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... 著者 Ngo, K, Heine, A, Klebe, G. 登録日 2019-10-03 公開日 2020-05-13 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.51 Å) 主引用文献 Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
7N7E	Solution structure of the MYC promoter G-quadruplex in complex with berberine: conformer B 分子名称: BERBERINE, Myc2345 著者 Dickerhoff, J, Yang, D. 登録日 2021-06-10 公開日 2021-11-03 最終更新日 2024-05-15 実験手法 SOLUTION NMR 主引用文献 Berberine Molecular Recognition of the Parallel MYC G-Quadruplex in Solution. J.Med.Chem., 64, 2021
7N7D	Solution structure of the MYC promoter G-quadruplex in complex with berberine: conformer A 分子名称: BERBERINE, Myc2345 著者 Dickerhoff, J, Yang, D. 登録日 2021-06-10 公開日 2021-11-03 最終更新日 2024-05-15 実験手法 SOLUTION NMR 主引用文献 Berberine Molecular Recognition of the Parallel MYC G-Quadruplex in Solution. J.Med.Chem., 64, 2021
6VYC	Crystal structure of WD-repeat domain of human WDR91 分子名称: UNKNOWN ATOM OR ION, WD repeat-containing protein 91 著者 Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) 登録日 2020-02-26 公開日 2020-03-25 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning. J.Med.Chem., 66, 2023
6GEV	Mineralocorticoid receptor in complex with (s)-13 分子名称: 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one, GLYCEROL, Mineralocorticoid receptor, ... 著者 Edman, K, Aagaard, A, Tangefjord, S. 登録日 2018-04-27 公開日 2019-01-09 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (1.54 Å) 主引用文献 Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection. J.Med.Chem., 62, 2019
6GG8	Mineralocorticoid receptor in complex with (s)-13 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Mineralocorticoid receptor, Nuclear receptor coactivator 1, ... 著者 Edman, K, Aagaard, A, Tangefjord, S. 登録日 2018-05-03 公開日 2019-01-09 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection. J.Med.Chem., 62, 2019
7KQD	Prefusion RSV F Bound to RV521 分子名称: 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one, Fusion glycoprotein F0, SULFATE ION 著者 McLellan, J.S. 登録日 2020-11-14 公開日 2021-04-21 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.94 Å) 主引用文献 Discovery of Sisunatovir (RV521), an Inhibitor of Respiratory Syncytial Virus Fusion. J.Med.Chem., 64, 2021
7LGK	Crystal structure of soluble guanylate cyclase activator runcaciguat (BAY 1101042) bound to nostoc H-NOX domain 分子名称: CHLORIDE ION, GLYCEROL, H-NOX domain protein, ... 著者 van den Akker, F, Kumar, V, Schaefer, M. 登録日 2021-01-20 公開日 2021-05-05 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Discovery of the Soluble Guanylate Cyclase Activator Runcaciguat (BAY 1101042). J.Med.Chem., 64, 2021
7LHZ	K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25) 分子名称: (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ... 著者 Noeske, J, Shu, W, Bellamacina, C. 登録日 2021-01-26 公開日 2021-05-12 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (3.3 Å) 主引用文献 Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria. J.Med.Chem., 64, 2021
7MGJ	TNNI3K complexed with N-methyl-4-(4-(3-(3-(trifluoromethyl) phenyl) ureido) phenoxy)picolinamide 分子名称: N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide, Serine/threonine-protein kinase TNNI3K 著者 Shewchuk, L.M. 登録日 2021-04-12 公開日 2021-11-10 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.95 Å) 主引用文献 Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38 alpha , and B-Raf. J.Med.Chem., 64, 2021
7MGK	TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea 分子名称: N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea, Serine/threonine-protein kinase TNNI3K 著者 Shewchuk, L.M. 登録日 2021-04-12 公開日 2021-11-10 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (3.1 Å) 主引用文献 Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38 alpha , and B-Raf. J.Med.Chem., 64, 2021
5HRW	Crystal structure of the fifth bromodomain of human PB1 in complex with 1-propylisochromeno[3,4-c]pyrazol-5(2H)-one) compound 分子名称: 1,2-ETHANEDIOL, 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1, ... 著者 Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. 登録日 2016-01-24 公開日 2016-10-12 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis. J.Med.Chem., 59, 2016
5HRX	Crystal structure of the fifth bromodomain of human PB1 in complex with 1-butylisochromeno[3,4-c]pyrazol-5(2H)-one) compound 分子名称: 1,2-ETHANEDIOL, 1-butylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 著者 Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. 登録日 2016-01-24 公開日 2016-10-12 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis. J.Med.Chem., 59, 2016
5I3X	Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 分子名称: Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide 著者 Whittington, D.A, Long, A.M. 登録日 2016-02-11 公開日 2016-03-30 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5IE1	Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide 分子名称: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... 著者 Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. 登録日 2016-02-24 公開日 2016-03-30 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.298 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5I3W	Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2 分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ... 著者 Whittington, D.A, Long, A.M. 登録日 2016-02-11 公開日 2016-03-30 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5I3Y	Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 分子名称: Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide 著者 Whittington, D.A, Long, A.M. 登録日 2016-02-11 公開日 2016-03-30 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5ANV	MTH1 in complex with compound 15 分子名称: 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE 著者 Read, J.A, Breed, J. 登録日 2015-09-08 公開日 2016-03-02 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.16 Å) 主引用文献 Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
3RMM	Human Thrombin in complex with MI332 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... 著者 Biela, A, Heine, A, Klebe, G. 登録日 2011-04-21 公開日 2012-04-25 最終更新日 2023-12-06 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
3RM2	Human Thrombin in complex with MI003 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... 著者 Biela, A, Heine, A, Klebe, G. 登録日 2011-04-20 公開日 2012-04-25 最終更新日 2023-12-06 実験手法 X-RAY DIFFRACTION (1.23 Å) 主引用文献 Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
6UH7	EV-A71 strain 11316 complexed with MADAL compound 30 分子名称: SPHINGOSINE, VP1, VP2, ... 著者 Lee, H, Hafenstein, S. 登録日 2019-09-26 公開日 2019-12-18 最終更新日 2024-03-20 実験手法 ELECTRON MICROSCOPY (2.87 Å) 主引用文献 Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors. J.Med.Chem., 63, 2020
3RML	Human Thrombin in complex with MI331 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... 著者 Biela, A, Heine, A, Klebe, G. 登録日 2011-04-21 公開日 2012-04-25 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (1.53 Å) 主引用文献 Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
3RLY	Human Thrombin in complex with MI329 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... 著者 Biela, A, Heine, A, Klebe, G. 登録日 2011-04-20 公開日 2012-04-25 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (1.51 Å) 主引用文献 Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012

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