7LM4
 
 | | The crystal structure of the I38T mutant PA Endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503 | | 分子名称: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | 著者 | Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W. | | 登録日 | 2021-02-05 | | 公開日 | 2022-02-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
|
|
3GTA
 | | Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic | | 分子名称: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing 7, ... | | 著者 | Franklin, M.C, Fairbrother, W.J, Cohen, F. | | 登録日 | 2009-03-27 | | 公開日 | 2010-03-09 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Antagonists of inhibitor of apoptosis proteins based on thiazole amide isosteres.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
4C61
 | | Inhibitors of Jak2 Kinase domain | | 分子名称: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Read, J.A, Green, I, Pollard, H, Howard, T. | | 登録日 | 2013-09-17 | | 公開日 | 2014-01-08 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
|
|
3SFC
 | | Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Renin, ... | | 著者 | Scheiper, B, Matter, H, Steinhagen, H, Bocskei, Z, Fleury, V, McCort, G. | | 登録日 | 2011-06-13 | | 公開日 | 2011-08-31 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-based optimization of potent 4- and 6-azaindole-3-carboxamides as renin inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
2BNU
 | | Structural and kinetic basis for heightened immunogenicity of T cell vaccines | | 分子名称: | T-CELL RECEPTOR ALPHA CHAIN C REGION, T-CELL RECEPTOR BETA CHAIN C REGION | | 著者 | Chen, J.-L, Stewart-Jones, G, Bossi, G, Lissin, N.M, Wooldridge, L, Choi, E.M.L, Held, G, Dunbar, P.R, Esnouf, R.M, Sami, M, Boultier, J.M, Rizkallah, P.J, Renner, C, Sewell, A, Van Der Merwe, P.A, Jackobsen, B.K, Griffiths, G, Jones, E.Y, Cerundolo, V. | | 登録日 | 2005-04-04 | | 公開日 | 2005-05-24 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structural and Kinetic Basis for Heightened Immunogenicity of T Cell Vaccines.
J.Exp.Med., 201, 2005
|
|
6EQ3
 | | MTH1 in complex with fragment 9 | | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol | | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2017-10-12 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.798 Å) | | 主引用文献 | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ5
 | | MTH1 in complex with fragment 4 | | 分子名称: | 1H-benzimidazol-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2017-10-12 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
4C62
 | | Inhibitors of Jak2 Kinase domain | | 分子名称: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Read, J, Green, I, Pollard, H, Howard, T. | | 登録日 | 2013-09-17 | | 公開日 | 2014-01-08 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
|
|
1Z4U
 | | hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00799585 | | 分子名称: | (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID, CHLORIDE ION, GLYCEROL, ... | | 著者 | Pfefferkorn, J.A, Greene, M, Nugent, R, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R. | | 登録日 | 2005-03-16 | | 公開日 | 2005-06-07 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Inhibitors of HCV NS5B polymerase. Part 2: Evaluation of the northern region of (2Z)-2-benzoylamino-3-(4-phenoxy-phenyl)-acrylic acid
Bioorg.Med.Chem.Lett., 15, 2005
|
|
4E4K
 | | Crystal Structure of PPARgamma with the ligand JO21 | | 分子名称: | (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | 著者 | Pochetti, G, Montanari, R, Loiodice, F, Fracchiolla, G, Laghezza, A, Carbonara, G, Piemontese, L, Lavecchia, A, Novellino, E. | | 登録日 | 2012-03-13 | | 公開日 | 2013-01-23 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression.
J.Med.Chem., 56, 2013
|
|
4E4Q
 | | Crystal structure of PPARgamma with the ligand FS214 | | 分子名称: | (2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | 著者 | Pochetti, G, Montanari, R, Loiodice, F, Fracchiolla, G, Laghezza, A, Carbonara, G, Piemontese, L, Lavecchia, A, Novellino, E. | | 登録日 | 2012-03-13 | | 公開日 | 2013-01-23 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression.
J.Med.Chem., 56, 2013
|
|
6EQ4
 | | MTH1 in complex with fragment 8 | | 分子名称: | 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2017-10-12 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ6
 | | MTH1 in complex with fragment 1 | | 分子名称: | 3-pyrrolidin-1-ylquinoxalin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2017-10-12 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.002 Å) | | 主引用文献 | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ2
 | | MTH1 in complex with fragment 6 | | 分子名称: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2017-10-12 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.802 Å) | | 主引用文献 | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ7
 | | MTH1 in complex with fragment 11 | | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine, SULFATE ION | | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2017-10-12 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | 分子名称: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | 著者 | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | 登録日 | 2005-06-29 | | 公開日 | 2006-07-04 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
|
|
1S17
 | | Identification of Novel Potent Bicyclic Peptide Deformylase Inhibitors | | 分子名称: | 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE, GLYCEROL, NICKEL (II) ION, ... | | 著者 | Molteni, V, He, X, Nabakka, J, Yang, K, Kreusch, A, Gordon, P, Bursulaya, B, Ryder, N.S, Goldberg, R, He, Y. | | 登録日 | 2004-01-05 | | 公開日 | 2004-03-30 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Identification of novel potent bicyclic peptide deformylase inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
|
|
3R4L
 | | Human very long half life Plasminogen Activator Inhibitor type-1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasminogen activator inhibitor 1, beta-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 | | 著者 | Yang, J, Zheng, H, Han, Q, Skrzypczak-Jankun, E, Jankun, J. | | 登録日 | 2011-03-17 | | 公開日 | 2011-11-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Remarkable extension of PAI-1 half-life surprisingly brings no changes to its structure.
Int.J.Mol.Med., 29, 2012
|
|
4X5S
 | | The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium Sulfurihydrogenibium azorense. | | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase (Carbonate dehydratase), ... | | 著者 | De Simone, G, Alterio, V, Di Fiore, A. | | 登録日 | 2014-12-05 | | 公開日 | 2015-05-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
3K5U
 | | Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor | | 分子名称: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, Serine/threonine-protein kinase 6 | | 著者 | Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y. | | 登録日 | 2009-10-08 | | 公開日 | 2010-10-13 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor
Chemmedchem, 5, 2010
|
|
3DV1
 | | Crystal structure of human beta-secretase in complex with NVP-ARV999 | | 分子名称: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | | 著者 | Rondeau, J.-M. | | 登録日 | 2008-07-18 | | 公開日 | 2009-02-24 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
2X1N
 | | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | | 分子名称: | 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE, ACE-LEU-ASN-PFF-NH2, CELL DIVISION PROTEIN KINASE 2, ... | | 著者 | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M, McIntyre, N.A, Griffiths, G, Barnett, A.L, Slawin, A.M.Z, Jackson, W, Thomas, M, Zheleva, D.I, Wang, S, Blake, D.G, Westwood, N.J. | | 登録日 | 2009-12-31 | | 公開日 | 2010-02-16 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Design, Synthesis, and Evaluation of 2-Methyl- and 2-Amino-N-Aryl-4,5-Dihydrothiazolo[4,5-H]Quinazolin-8-Amines as Ring-Constrained 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Cyclin-Dependent Kinase Inhibitors.
J.Med.Chem., 53, 2010
|
|
2FHY
 | |
2HL4
 | | Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative | | 分子名称: | CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Di Fiore, A, Supuran, C.T, Winum, J.-Y, Montero, J.-L, Pedone, C, Scozzafava, A, De Simone, G. | | 登録日 | 2006-07-06 | | 公開日 | 2007-05-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties
Bioorg.Med.Chem.Lett., 17, 2007
|
|
3Q8H
 | | Crystal structure of 2c-methyl-d-erythritol 2,4-cyclodiphosphate synthase from burkholderia pseudomallei in complex with cytidine derivative EBSI01028 | | 分子名称: | 1,2-ETHANEDIOL, 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine, ... | | 著者 | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | 登録日 | 2011-01-06 | | 公開日 | 2011-01-19 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Cytidine derivatives as IspF inhibitors of Burkolderia pseudomallei.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
