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6P9F
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CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A PHENYL (3-PHENYLPYRROLIDIN-3-YL)SULFONE INHIBITOR
分子名称:Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
著者Sack, J.
登録日2019-06-10
公開日2019-07-17
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 2019
6BN6
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IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
分子名称:Nuclear receptor ROR-gamma, 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, SULFATE ION
著者Sack, J.
登録日2017-11-16
公開日2017-12-20
最終更新日2018-01-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
5WFJ
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THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR
分子名称:Tyrosine-protein kinase JAK3, 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
著者Sack, J.
登録日2017-07-12
公開日2017-10-04
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Discovery of highly potent, selective, covalent inhibitors of JAK3.
Bioorg. Med. Chem. Lett., 27, 2017
4EHR
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CRYSTAL STRUCTURE OF BCL-XL COMPLEX WITH 4-(5-BUTYL-3-(HYDROXYMETHYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-(3,4-DIHYDRO-2(1H)-ISOQUINOLINYLCARBONYL)-N-((2-(TRIMETHYLSILYL)ETHYL)SULFONYL)BENZAMIDE
分子名称:Bcl-2-like protein 1, 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide, IMIDAZOLE
著者Schroeder, G.M., Wei, D., Banfi, P., Cai, Z., Lippy, J., Menichincheri, M., Modugno, M., Naglich, J., Penhallow, B., Perez, H.L., Sack, J., Schmidt, R.J., Tebben, A., Yan, C., Zhang, L., Galvani, A., Lombardo, L.J., Borzilleri, R.M.
登録日2012-04-03
公開日2012-06-06
最終更新日2012-06-13
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
3SXS
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CRYSTAL STRUCTURE OF BMX NON-RECEPTOR TYROSINE KINASE COMPLEXED WITH PP2
分子名称:Cytoplasmic tyrosine-protein kinase BMX, 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
著者Sack, J., Muckelbauer, J.
登録日2011-07-15
公開日2011-09-21
最終更新日2011-11-30
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase.
Chem.Biol.Drug Des., 78, 2011
3SXR
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CRYSTAL STRUCTURE OF BMX NON-RECEPTOR TYROSINE KINASE COMPLEX WITH DASATINIB
分子名称:Cytoplasmic tyrosine-protein kinase BMX, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, SULFATE ION
著者Sack, J., Muckelbauer, J.
登録日2011-07-15
公開日2011-09-21
最終更新日2011-11-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase.
Chem.Biol.Drug Des., 78, 2011
3L8V
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A BIARYLAMINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, 2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
著者Sack, J.
登録日2010-01-04
公開日2010-05-05
最終更新日2018-03-14
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design, synthesis and structure-activity relationships of novel biarylamine-based Met kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3I81
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CRYSTAL STRUCTURE OF INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR (IGF-1R-WT) COMPLEX WITH BMS-754807 [1-(4-((5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO)PYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)-N-(6-FLUORO-3-PYRIDINYL)-2-METHYL-L-PROLINAMIDE]
分子名称:Insulin-like growth factor 1 receptor, 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide
著者Sack, J.S.
登録日2009-07-09
公開日2009-12-22
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
J.Med.Chem., 52, 2009
3F82
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH N-(4-(2-AMINO-3-CHLOROPYRIDIN-4-YLOXY)-3-FLUOROPHENYL)-4-ETHOXY-1-(4-FLUOROPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
分子名称:hepatocyte growth factor receptor, N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
著者Sack, J.
登録日2008-11-11
公開日2009-03-31
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily
J.Med.Chem., 52, 2009
3CTJ
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A AMINOPYRIDINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
著者Sack, J.
登録日2008-04-14
公開日2008-06-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CTH
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A AMINOPYRIDINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
著者Sack, J.
登録日2008-04-14
公開日2008-06-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CE3
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A PYRROLOPYRIDINEPYRIDONE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
著者Sack, J.
登録日2008-02-28
公開日2008-08-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of pyrrolopyridine-pyridone based inhibitors of Met kinase: synthesis, X-ray crystallographic analysis, and biological activities.
J.Med.Chem., 51, 2008
3C1X
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A PYRROLOTRIAZINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
著者Sack, J.
登録日2008-01-24
公開日2008-03-18
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase.
Bioorg.Med.Chem.Lett., 18, 2008
1XNN
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE.
分子名称:Androgen receptor, REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
著者Sack, J.
登録日2004-10-05
公開日2005-10-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists.
Bioorg.Med.Chem.Lett., 15, 2005
1HDT
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STRUCTURE OF A RETRO-BINDING PEPTIDE INHIBITOR COMPLEXED WITH HUMAN ALPHA-THROMBIN
分子名称:ALPHA-THROMBIN, HIRUGEN PEPTIDE, methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate
著者Tabernero, L., Sack, J.
登録日1994-07-25
公開日1995-10-15
最終更新日2012-12-12
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure of a retro-binding peptide inhibitor complexed with human alpha-thrombin.
J.Mol.Biol., 246, 1995
1BMN
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HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090)
分子名称:ALPHA-THROMBIN, HIRUDIN I, [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE
著者Malley, M., Sack, J.
登録日1995-11-14
公開日1996-12-07
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090.
Protein Sci., 5, 1996
1BMM
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HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-4-[(AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY-2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE (BMS-186282)
分子名称:ALPHA-THROMBIN, HIRUDIN I, S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE
著者Malley, M., Sack, J.
登録日1995-11-14
公開日1996-12-07
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090.
Protein Sci., 5, 1996
1AHR
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CALMODULIN MUTANT WITH A TWO RESIDUE DELETION IN THE CENTRAL HELIX
分子名称:CALMODULIN, CALCIUM ION
著者Tabernero, L., Sack, J.
登録日1997-04-10
公開日1997-06-16
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The structure of a calmodulin mutant with a deletion in the central helix: implications for molecular recognition and protein binding.
Structure, 5, 1997