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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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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3D9V
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2X2N
 | | X-ray structure of cyp51 from trypanosoma brucei in complex with posaconazole in two different conformations | | Descriptor: | LANOSTEROL 14-ALPHA-DEMETHYLASE, POSACONAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2010-01-14 | | Release date: | 2010-02-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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2WUZ
 | | X-ray structure of CYP51 from Trypanosoma cruzi in complex with fluconazole in alternative conformation | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PUTATIVE, ... | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2009-10-11 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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2WX2
 | | X-RAY STRUCTURE OF CYP51 FROM THE HUMAN PATHOGEN TRYPANOSOMA CRUZI IN COMPLEX WITH FLUCONAZOLE | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2009-10-31 | | Release date: | 2009-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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2WV2
 | | X-ray structure of CYP51 from the human pathogen Trypanosoma brucei in complex with fluconazole | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2009-10-12 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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1UHL
 | | Crystal structure of the LXRalfa-RXRbeta LBD heterodimer | | Descriptor: | (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID, 10-mer peptide from Nuclear receptor coactivator 2, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, ... | | Authors: | Svensson, S, Ostberg, T, Jacobsson, M, Norstrom, C, Stefansson, K, Hallen, D, Johansson, I.C, Zachrisson, K, Ogg, D, Jendeberg, L. | | Deposit date: | 2003-07-03 | | Release date: | 2004-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the heterodimeric complex of LXRalpha and RXRbeta ligand-binding domains in a fully agonistic conformation
Embo J., 22, 2003
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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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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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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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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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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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4P1U
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3I5Z
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3I60
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3G9L
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3G9N
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3G90
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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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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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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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