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
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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
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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
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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
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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
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3I5Z
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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
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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
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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
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3EMG
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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3I60
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