2ESM
| Crystal Structure of ROCK 1 bound to fasudil | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, Rho-associated protein kinase 1 | Authors: | Jacobs, M. | Deposit date: | 2005-10-26 | Release date: | 2005-11-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The Structure of Dimeric ROCK I Reveals the Mechanism for Ligand Selectivity. J.Biol.Chem., 281, 2006
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3D9V
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2ETK
| Crystal Structure of ROCK 1 bound to hydroxyfasudil | Descriptor: | 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE, Rho-associated protein kinase 1 | Authors: | Jacobs, M. | Deposit date: | 2005-10-27 | Release date: | 2005-11-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | The Structure of Dimeric ROCK I Reveals the Mechanism for Ligand Selectivity. J.Biol.Chem., 281, 2006
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2ETR
| Crystal Structure of ROCK I bound to Y-27632 | Descriptor: | (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE, Rho-associated protein kinase 1 | Authors: | Jacobs, M. | Deposit date: | 2005-10-27 | Release date: | 2005-11-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Structure of Dimeric ROCK I Reveals the Mechanism for Ligand Selectivity. J.Biol.Chem., 281, 2006
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2ERZ
| Crystal Structure of c-AMP Dependent Kinase (PKA) bound to hydroxyfasudil | Descriptor: | 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE, cAMP-dependent protein kinase inhibitor, alpha form, ... | Authors: | Jacobs, M. | Deposit date: | 2005-10-25 | Release date: | 2005-11-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Structure of Dimeric ROCK I Reveals the Mechanism for Ligand Selectivity. J.Biol.Chem., 281, 2006
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5BML
| ROCK 1 bound to a pyridine thiazole inhibitor | Descriptor: | N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide, Rho-associated protein kinase 1 | Authors: | Jacobs, M.D. | Deposit date: | 2015-05-22 | Release date: | 2015-06-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors. J.Med.Chem., 58, 2015
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4YVE
| ROCK 1 bound to methoxyphenyl thiazole inhibitor | Descriptor: | 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1 | Authors: | Jacobs, M.D. | Deposit date: | 2015-03-19 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors. J.Med.Chem., 58, 2015
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4NCM
| Influenza polymerase basic protein 2 (PB2) bound to a small-molecule inhibitor | Descriptor: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2013-10-24 | Release date: | 2014-07-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2. J.Med.Chem., 57, 2014
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4NCE
| Influenza polymerase basic protein 2 (PB2) bound to 7-methyl-GTP | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2013-10-24 | Release date: | 2014-07-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2. J.Med.Chem., 57, 2014
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4P1U
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4YVC
| ROCK 1 bound to thiazole inhibitor | Descriptor: | 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide, Rho-associated protein kinase 1 | Authors: | Jacobs, M.D. | Deposit date: | 2015-03-19 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors. J.Med.Chem., 58, 2015
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3G9L
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3G9N
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3G90
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5E95
| Crystal Structure of Mb(NS1)/H-Ras Complex | Descriptor: | GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Eguchi, R.R, Sha, F, Gupta, A, Koide, A, Koide, S. | Deposit date: | 2015-10-14 | Release date: | 2016-11-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.402 Å) | Cite: | Inhibition of RAS function through targeting an allosteric regulatory site. Nat. Chem. Biol., 13, 2017
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3I60
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3I5Z
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4YD0
| Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor | Descriptor: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-02-20 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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7KKE
| Phosphoinositide 3-Kinase gamma bound to a thiazole inhibitor | Descriptor: | N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Jacobs, M.D, Griffith, J.P. | Deposit date: | 2020-10-27 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of a Novel Series of Potent and Selective Alkynylthiazole-Derived PI3K gamma Inhibitors. Acs Med.Chem.Lett., 12, 2021
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4P8O
| S. aureus gyrase bound to an aminobenzimidazole urea inhibitor | Descriptor: | 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B | Authors: | Jacobs, M.D. | Deposit date: | 2014-03-31 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability. J.Med.Chem., 57, 2014
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3BGQ
| Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2 | Descriptor: | N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Jacobs, M.D. | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase. J.Med.Chem., 51, 2008
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3BGP
| Human Pim-1 complexed with a benzoisoxazole inhibitor VX1 | Descriptor: | 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Jacobs, M.D. | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase. J.Med.Chem., 51, 2008
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3BGZ
| Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3 | Descriptor: | 2,3-diphenyl-1H-indole-7-carboxylic acid, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Jacobs, M.D. | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase. J.Med.Chem., 51, 2008
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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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2OJG
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