5I78
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i78 by Molmil](/molmil-images/mine/5i78) | Crystal structure of a beta-1,4-endoglucanase from Aspergillus niger | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Endo-beta-1, ... | Authors: | Liu, W.D, Yan, J.J, Li, Y.J, Zheng, Y.Y, Chen, C.C, Guo, R.T. | Deposit date: | 2016-02-17 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Functional and structural analysis of Pichia pastoris-expressed Aspergillus niger 1,4-beta-endoglucanase Biochem. Biophys. Res. Commun., 475, 2016
|
|
6A2I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6a2i by Molmil](/molmil-images/mine/6a2i) | Architectural roles of Cren7 in folding crenarchaeal chromatin filament | Descriptor: | Chromatin protein Cren7, DNA (5'-D(*CP*GP*TP*AP*GP*CP*TP*AP*AP*TP*TP*AP*GP*CP*TP*AP*CP*G)-3') | Authors: | Zhang, Z.F, Zhao, M.H, Chen, Y.Y, Wang, L, Dong, Y.H, Gong, Y, Huang, L. | Deposit date: | 2018-06-11 | Release date: | 2019-01-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Architectural roles of Cren7 in folding crenarchaeal chromatin filament. Mol. Microbiol., 111, 2019
|
|
5ZYW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zyw by Molmil](/molmil-images/mine/5zyw) | The crystal structure of apo-HsMGME1 with Mn2+ | Descriptor: | GLYCEROL, L(+)-TARTARIC ACID, MANGANESE (II) ION, ... | Authors: | Yang, C, Gan, J. | Deposit date: | 2018-05-28 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into DNA degradation by human mitochondrial nuclease MGME1 Nucleic Acids Res., 46, 2018
|
|
5I79
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i79 by Molmil](/molmil-images/mine/5i79) | Crystal structure of a beta-1,4-endoglucanase mutant from Aspergillus niger in complex with sugar | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Endo-beta-1, ... | Authors: | Liu, W.D, Yan, J.J, Li, Y.J, Zheng, Y.Y, Chen, C.C, Guo, R.T. | Deposit date: | 2016-02-17 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Functional and structural analysis of Pichia pastoris-expressed Aspergillus niger 1,4-beta-endoglucanase Biochem. Biophys. Res. Commun., 475, 2016
|
|
5I3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3v by Molmil](/molmil-images/mine/5i3v) | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|
5I77
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i77 by Molmil](/molmil-images/mine/5i77) | Crystal structure of a beta-1,4-endoglucanase from Aspergillus niger | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, Y.J, Liu, W.D, Zheng, Y.Y, Chen, C.C, Guo, R.T. | Deposit date: | 2016-02-17 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Functional and structural analysis of Pichia pastoris-expressed Aspergillus niger 1,4-beta-endoglucanase Biochem. Biophys. Res. Commun., 475, 2016
|
|
1BJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bj1 by Molmil](/molmil-images/mine/1bj1) | VASCULAR ENDOTHELIAL GROWTH FACTOR IN COMPLEX WITH A NEUTRALIZING ANTIBODY | Descriptor: | Fab fragment, heavy chain, light chain, ... | Authors: | Muller, Y.A, Christinger, H.W, De Vos, A.M. | Deposit date: | 1998-06-30 | Release date: | 1999-01-13 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | VEGF and the Fab fragment of a humanized neutralizing antibody: crystal structure of the complex at 2.4 A resolution and mutational analysis of the interface. Structure, 6, 1998
|
|
4ZHQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zhq by Molmil](/molmil-images/mine/4zhq) | Crystal structure of Tubulin-Stathmin-TTL-MMAE Complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Wang, Y, Zhang, R. | Deposit date: | 2015-04-26 | Release date: | 2016-07-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Insights into the Pharmacophore of Vinca Domain Inhibitors of Microtubules Mol.Pharmacol., 89, 2016
|
|
4ZI7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zi7 by Molmil](/molmil-images/mine/4zi7) | CRYSTAL STRUCTURE OF TUBULIN-STATHMIN-TTL-HTI286 COMPLEX | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Wang, Y, Zhang, R. | Deposit date: | 2015-04-27 | Release date: | 2016-07-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structural Insights into the Pharmacophore of Vinca Domain Inhibitors of Microtubules Mol.Pharmacol., 89, 2016
|
|
8X5D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8x5d by Molmil](/molmil-images/mine/8x5d) | |
5I3X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3x by Molmil](/molmil-images/mine/5i3x) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | Descriptor: | 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 | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|
5I3Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3y by Molmil](/molmil-images/mine/5i3y) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | Descriptor: | 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 | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|
5I3W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3w by Molmil](/molmil-images/mine/5i3w) | |
1A42
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1a42 by Molmil](/molmil-images/mine/1a42) | HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH BRINZOLAMIDE | Descriptor: | (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Christianson, D.W. | Deposit date: | 1998-02-10 | Release date: | 1999-03-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination. Protein Sci., 7, 1998
|
|
8B56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8b56 by Molmil](/molmil-images/mine/8b56) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | Deposit date: | 2022-09-21 | Release date: | 2023-08-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.823 Å) | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors. J.Med.Chem., 65, 2022
|
|
6O9D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o9d by Molmil](/molmil-images/mine/6o9d) | Structure of the IRAK4 kinase domain with compound 5 | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | Deposit date: | 2019-03-13 | Release date: | 2019-05-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
|
|
6O8U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o8u by Molmil](/molmil-images/mine/6o8u) | Crystal structure of IRAK4 in complex with compound 23 | Descriptor: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, ... | Authors: | Kiefer, J.R, Yu, C, Drobnick, J, Bryan, M.C, Lupardus, P.J. | Deposit date: | 2019-03-12 | Release date: | 2019-05-22 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
|
|
5ZZ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zz2 by Molmil](/molmil-images/mine/5zz2) | Crystal structure of PDE5 in complex with inhibitor LW1634 | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2018-05-29 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
|
|
4DH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dh6 by Molmil](/molmil-images/mine/4dh6) | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | Descriptor: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Sickmier, E.A. | Deposit date: | 2012-01-27 | Release date: | 2012-04-18 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid. J.Med.Chem., 55, 2012
|
|
6ULU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ulu by Molmil](/molmil-images/mine/6ulu) | D104A/S128A S. typhimurium siroheme synthase | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-10-08 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
|
|
7S4S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s4s by Molmil](/molmil-images/mine/7s4s) | |
6UBT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ubt by Molmil](/molmil-images/mine/6ubt) | |
6O95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o95 by Molmil](/molmil-images/mine/6o95) | Structure of the IRAK4 kinase domain with compound 41 | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | Authors: | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | Deposit date: | 2019-03-13 | Release date: | 2019-05-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
|
|
6O94
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o94 by Molmil](/molmil-images/mine/6o94) | Structure of the IRAK4 kinase domain with compound 17 | Descriptor: | CALCIUM ION, Interleukin-1 receptor-associated kinase 4, N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | Deposit date: | 2019-03-13 | Release date: | 2019-05-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
|
|
6UD3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ud3 by Molmil](/molmil-images/mine/6ud3) | Full length Glycine receptor reconstituted in lipid nanodisc in Gly/PTX-bound open/blocked conformation | Descriptor: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | Authors: | Kumar, A, Basak, S, Chakrapani, S. | Deposit date: | 2019-09-18 | Release date: | 2020-07-29 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Mechanisms of activation and desensitization of full-length glycine receptor in lipid nanodiscs. Nat Commun, 11, 2020
|
|