3JAX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jax by Molmil](/molmil-images/mine/3jax) | Heavy meromyosin from Schistosoma mansoni muscle thick filament by negative stain EM | Descriptor: | myosin 2 heavy chain, myosin regulatory light chain, smooth muscle myosin essential light chain | Authors: | Sulbaran, G, Alamo, L, Pinto, A, Marquez, G, Mendez, F, Padron, R, Craig, R. | Deposit date: | 2015-07-03 | Release date: | 2015-10-07 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (23 Å) | Cite: | An invertebrate smooth muscle with striated muscle myosin filaments. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
2OC7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc7 by Molmil](/molmil-images/mine/2oc7) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OBQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2obq by Molmil](/molmil-images/mine/2obq) | Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization | Descriptor: | Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OC0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc0 by Molmil](/molmil-images/mine/2oc0) | Structure of NS3 complexed with a ketoamide inhibitor SCh491762 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2obo by Molmil](/molmil-images/mine/2obo) | Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
3I5Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i5z by Molmil](/molmil-images/mine/3i5z) | |
2OC8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc8 by Molmil](/molmil-images/mine/2oc8) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
7XTJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xtj by Molmil](/molmil-images/mine/7xtj) | Crystal structure of E88A mutant of GH3 beta-xylosidase from Aspergillus niger (AnBX) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Kaenying, W, Kongsaeree, P.T, Tagami, T. | Deposit date: | 2022-05-17 | Release date: | 2023-03-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure and identification of amino acid residues for catalysis and binding of GH3 AnBX beta-xylosidase from Aspergillus niger. Appl.Microbiol.Biotechnol., 107, 2023
|
|
2OC1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc1 by Molmil](/molmil-images/mine/2oc1) | Structure of the HCV NS3/4A Protease Inhibitor CVS4819 | Descriptor: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
3EMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3emg by Molmil](/molmil-images/mine/3emg) | |
3FI4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fi4 by Molmil](/molmil-images/mine/3fi4) | P38 kinase crystal structure in complex with RO4499 | Descriptor: | (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Knapp, M, Dunten, P. | Deposit date: | 2008-12-10 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
|
|
3FL4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fl4 by Molmil](/molmil-images/mine/3fl4) | P38 kinase crystal structure in complex with RO5634 | Descriptor: | 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Knapp, M. | Deposit date: | 2008-12-18 | Release date: | 2009-12-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
|
|
8A7U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a7u by Molmil](/molmil-images/mine/8a7u) | PcIDS1_F315D in complex with Mg2+ and GPP | Descriptor: | GERANYL DIPHOSPHATE, GLYCEROL, Isoprenyl diphosphate synthase, ... | Authors: | Ecker, F, Boland, F, Groll, M. | Deposit date: | 2022-06-21 | Release date: | 2023-05-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Metal-dependent enzyme symmetry guides the biosynthetic flux of terpene precursors. Nat.Chem., 15, 2023
|
|
3FSK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fsk by Molmil](/molmil-images/mine/3fsk) | P38 kinase crystal structure in complex with RO6257 | Descriptor: | 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Bertrand, J, Takahara, P, Villasenor, A. | Deposit date: | 2009-01-09 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
|
|
3FKL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fkl by Molmil](/molmil-images/mine/3fkl) | P38 kinase crystal structure in complex with RO9552 | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide | Authors: | Kuglstatter, A, Ghate, M. | Deposit date: | 2008-12-17 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
|
|
3FKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fko by Molmil](/molmil-images/mine/3fko) | P38 kinase crystal structure in complex with RO3668 | Descriptor: | 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Knapp, M. | Deposit date: | 2008-12-17 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
|
|
3FKN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fkn by Molmil](/molmil-images/mine/3fkn) | P38 kinase crystal structure in complex with RO7125 | Descriptor: | 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Ghate, M. | Deposit date: | 2008-12-17 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
|
|
8BY6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8by6 by Molmil](/molmil-images/mine/8by6) | Structure of the human nuclear cap-binding complex bound to NCBP3(560-620) and cap-analogue m7GpppG | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE, Nuclear cap-binding protein subunit 1, Nuclear cap-binding protein subunit 2, ... | Authors: | Dubiez, E, Pellegrini, E, Foucher, A.E, Cusack, S, Kadlec, J. | Deposit date: | 2022-12-12 | Release date: | 2024-01-24 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Structural basis for competitive binding of productive and degradative co-transcriptional effectors to the nuclear cap-binding complex. Cell Rep, 43, 2024
|
|
5Z3D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z3d by Molmil](/molmil-images/mine/5z3d) | Glycosidase F290Y | Descriptor: | CITRIC ACID, GLYCEROL, Glycoside hydrolase 15-related protein | Authors: | Tanaka, Y, Chen, M, Tagami, T, Yao, M, Kimura, A. | Deposit date: | 2018-01-05 | Release date: | 2019-05-15 | Last modified: | 2022-02-23 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural insights reveal the second base catalyst of isomaltose glucohydrolase. Febs J., 289, 2022
|
|
5Z3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z3c by Molmil](/molmil-images/mine/5z3c) | Glycosidase E178A | Descriptor: | GLYCEROL, Glycoside hydrolase 15-related protein | Authors: | Tanaka, Y, Chen, M, Tagami, T, Yao, M, Kimura, A. | Deposit date: | 2018-01-05 | Release date: | 2019-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural insights reveal the second base catalyst of isomaltose glucohydrolase. Febs J., 289, 2022
|
|
5Z3B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z3b by Molmil](/molmil-images/mine/5z3b) | Glycosidase Y48F | Descriptor: | CITRIC ACID, GLYCEROL, Glycoside hydrolase 15-related protein | Authors: | Tanaka, Y, Chen, M, Tagami, T, Yao, M, Kimura, A. | Deposit date: | 2018-01-05 | Release date: | 2019-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural insights reveal the second base catalyst of isomaltose glucohydrolase. Febs J., 289, 2022
|
|
3I4B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i4b by Molmil](/molmil-images/mine/3i4b) | Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor | Descriptor: | Glycogen synthase kinase-3 beta, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide | Authors: | Ter Haar, E. | Deposit date: | 2009-07-01 | Release date: | 2010-01-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control. J.Med.Chem., 52, 2009
|
|
5Z3A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z3a by Molmil](/molmil-images/mine/5z3a) | Glycosidase Wild Type | Descriptor: | CITRIC ACID, GLYCEROL, Glycoside hydrolase 15-related protein | Authors: | Tanaka, Y, Chen, M, Tagami, T, Yao, M, Kimura, A. | Deposit date: | 2018-01-05 | Release date: | 2019-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.401 Å) | Cite: | Structural insights reveal the second base catalyst of isomaltose glucohydrolase. Febs J., 289, 2022
|
|
5Z3E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z3e by Molmil](/molmil-images/mine/5z3e) | Glycosidase E335A | Descriptor: | CITRIC ACID, GLYCEROL, Glycoside hydrolase 15-related protein | Authors: | Tanaka, Y, Chen, M, Tagami, T, Yao, M, Kimura, A. | Deposit date: | 2018-01-05 | Release date: | 2019-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural insights reveal the second base catalyst of isomaltose glucohydrolase. Febs J., 289, 2022
|
|
3I60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i60 by Molmil](/molmil-images/mine/3i60) | |