2L6U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2l6u by Molmil](/molmil-images/mine/2l6u) | Solution NMR Structure of Med25(391-543) Comprising the Activator-Interacting Domain (ACID) of Human Mediator Subuniti 25. Northeast Structural Genomics Consortium Target HR6188A | 分子名称: | Mediator complex subunit MED25 | 著者 | Eletsky, A, Ryuechan, W.T, Sukumaran, D.K, Shastry, R, Ciccosanti, C, Janjua, H, Acton, T.B, Xiao, R, Everett, J.K, Montelione, G.T, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | 登録日 | 2010-11-24 | 公開日 | 2011-01-12 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution NMR structure of MED25(391-543) comprising the activator-interacting domain (ACID) of human mediator subunit 25. J.Struct.Funct.Genom., 12, 2011
|
|
3C0T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3c0t by Molmil](/molmil-images/mine/3c0t) | Structure of the Schizosaccharomyces pombe Mediator subcomplex Med8C/18 | 分子名称: | Mediator of RNA polymerase II transcription subunit 18, Mediator of RNA polymerase II transcription subunit 8 | 著者 | Lariviere, L, Seizl, M, van Wageningen, S, Roether, S, van de Pasch, L, Feldmann, H, Straesser, K, Hahn, S, Holstege, C.P, Cramer, P. | 登録日 | 2008-01-21 | 公開日 | 2008-04-22 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-system correlation identifies a gene regulatory Mediator submodule Genes Dev., 22, 2008
|
|
8BZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bzp by Molmil](/molmil-images/mine/8bzp) | JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | 分子名称: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | 著者 | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | 登録日 | 2022-12-15 | 公開日 | 2023-08-02 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery. J.Med.Chem., 66, 2023
|
|
5I8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i8p by Molmil](/molmil-images/mine/5i8p) | Crystal structure of LP_PLA2 in complex with novel inhibitor | 分子名称: | 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one, Platelet-activating factor acetylhydrolase | 著者 | Liu, Q.F, Xu, Y.C. | 登録日 | 2016-02-19 | 公開日 | 2016-06-15 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors J.Med.Chem., 59, 2016
|
|
2R9C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2r9c by Molmil](/molmil-images/mine/2r9c) | Calpain 1 proteolytic core inactivated by ZLAK-3001, an alpha-ketoamide | 分子名称: | CALCIUM ION, CHLORIDE ION, Calpain-1 catalytic subunit, ... | 著者 | Qian, J, Campbell, R.L, Davies, P.L. | 登録日 | 2007-09-12 | 公開日 | 2008-08-26 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Cocrystal structures of primed side-extending alpha-ketoamide inhibitors reveal novel calpain-inhibitor aromatic interactions. J.Med.Chem., 51, 2008
|
|
2R9F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2r9f by Molmil](/molmil-images/mine/2r9f) | Calpain 1 proteolytic core inactivated by ZLAK-3002, an alpha-ketoamide | 分子名称: | CALCIUM ION, CHLORIDE ION, Calpain-1 catalytic subunit, ... | 著者 | Qian, J, Campbell, R.L, Davies, P.L. | 登録日 | 2007-09-12 | 公開日 | 2008-08-26 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Cocrystal structures of primed side-extending alpha-ketoamide inhibitors reveal novel calpain-inhibitor aromatic interactions. J.Med.Chem., 51, 2008
|
|
8T1I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t1i by Molmil](/molmil-images/mine/8t1i) | Atomic model of the mammalian Mediator complex with MED26 subunit | 分子名称: | Mediator of RNA polymerase II transcription subunit 1, Mediator of RNA polymerase II transcription subunit 10, Mediator of RNA polymerase II transcription subunit 11, ... | 著者 | Zhao, H, Asturias, F. | 登録日 | 2023-06-02 | 公開日 | 2024-06-12 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (4.68 Å) | 主引用文献 | An IDR-dependent mechanism for nuclear receptor control of Mediator interaction with RNA polymerase II. Mol.Cell, 2024
|
|
9EO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9eo0 by Molmil](/molmil-images/mine/9eo0) | Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 | 分子名称: | Programmed cell death 1 ligand 1, SULFATE ION, ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide | 著者 | Plewka, J, Hec, A, Sitar, T, Holak, T. | 登録日 | 2024-03-14 | 公開日 | 2024-06-19 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Nonsymmetrically Substituted 1,1'-Biphenyl-Based Small Molecule Inhibitors of the PD-1/PD-L1 Interaction. Acs Med.Chem.Lett., 15, 2024
|
|
9EXW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9exw by Molmil](/molmil-images/mine/9exw) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 17. | 分子名称: | 1,2-ETHANEDIOL, 7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | 著者 | Collie, G.W. | 登録日 | 2024-04-09 | 公開日 | 2024-05-29 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
|
|
9EXY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9exy by Molmil](/molmil-images/mine/9exy) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 34. | 分子名称: | 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | 著者 | Collie, G.W. | 登録日 | 2024-04-09 | 公開日 | 2024-05-29 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.699 Å) | 主引用文献 | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
|
|
9EXX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9exx by Molmil](/molmil-images/mine/9exx) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 18. | 分子名称: | 1,2-ETHANEDIOL, 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide, ETHANOL, ... | 著者 | Collie, G.W. | 登録日 | 2024-04-09 | 公開日 | 2024-05-29 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.943 Å) | 主引用文献 | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
|
|
6HSX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hsx by Molmil](/molmil-images/mine/6hsx) | Thrombin 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, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Heine, A, Klebe, G. | 登録日 | 2018-10-02 | 公開日 | 2019-10-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.56 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
|
|
4WO4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wo4 by Molmil](/molmil-images/mine/4wo4) | The molecular bases of Delta/Alpha beta T cell-mediated antigen recognition. | 分子名称: | (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Pellicci, D.G, Uldrich, A.P, Le Nours, J, Ross, F, Chabrol, E, Eckle, S.B.G, de Boer, R, Lim, R.T, McPherson, K, Besra, G, Howell, A.R, Moretta, L, McCluskey, J, Heemskerk, M.H.M, Gras, S, Rossjohn, J, Godfrey, D.I. | 登録日 | 2014-10-15 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | The molecular bases of delta / alpha beta T cell-mediated antigen recognition. J.Exp.Med., 211, 2014
|
|
6T3Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t3q by Molmil](/molmil-images/mine/6t3q) | Thrombin 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, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | 登録日 | 2019-10-11 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.33 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
|
|
6TDT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tdt by Molmil](/molmil-images/mine/6tdt) | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Heine, A, Klebe, G. | 登録日 | 2019-11-10 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.53 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
|
|
6T4A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t4a by Molmil](/molmil-images/mine/6t4a) | Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | 登録日 | 2019-10-13 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.31 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
|
|
8D73
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d73 by Molmil](/molmil-images/mine/8d73) | Crystal Structure of EGFR LRTM with compound 7 | 分子名称: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | 著者 | Kim, J.L. | 登録日 | 2022-06-07 | 公開日 | 2022-07-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
|
|
8D76
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d76 by Molmil](/molmil-images/mine/8d76) | Crystal Structure of EGFR LRTM with compound 24 | 分子名称: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | 著者 | Kim, J.L. | 登録日 | 2022-06-07 | 公開日 | 2022-07-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
|
|
6ZUG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zug by Molmil](/molmil-images/mine/6zug) | Crystal Structure of Thrombin in complex with compound10 | 分子名称: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | 著者 | Schafer, M. | 登録日 | 2020-07-22 | 公開日 | 2020-08-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
|
|
6ZUU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zuu by Molmil](/molmil-images/mine/6zuu) | Crystal structure of Thrombin in complex with compound30 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-23 | 公開日 | 2020-10-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
|
|
6ZV7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zv7 by Molmil](/molmil-images/mine/6zv7) | Crystal Structure of Thrombin in complex with compound42b | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-24 | 公開日 | 2020-08-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
|
|
6ZV8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zv8 by Molmil](/molmil-images/mine/6zv8) | Crystal Structure of Thrombin in complex with compound51 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-24 | 公開日 | 2020-08-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
|
|
6ZUN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zun by Molmil](/molmil-images/mine/6zun) | Crystal Structure of Thrombin in complex with compound20a | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-23 | 公開日 | 2020-08-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.793 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
|
|
6ZUX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zux by Molmil](/molmil-images/mine/6zux) | Crystal Structure of Thrombin in complex with compound42a | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-23 | 公開日 | 2020-08-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
|
|
1Q2P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q2p by Molmil](/molmil-images/mine/1q2p) | SHV-1 class A beta-lactamase complexed with penem WAY185229 | 分子名称: | (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, beta-lactamase SHV-1 | 著者 | Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R. | 登録日 | 2003-07-25 | 公開日 | 2004-09-14 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates J.Med.Chem., 47, 2004
|
|