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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.
Descriptor: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
Authors:Sack, J.
Deposit date:2004-10-05
Release date:2005-10-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists.
Bioorg.Med.Chem.Lett., 15, 2005
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
Descriptor: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
Authors:Sack, J.
Deposit date:2008-01-24
Release date:2008-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase.
Bioorg.Med.Chem.Lett., 18, 2008
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
Descriptor: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
Authors: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.
Deposit date:2012-04-03
Release date:2012-06-06
Last modified:2012-06-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
5WFJ
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THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR
Descriptor:Tyrosine-protein kinase JAK3, 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
Authors:Sack, J.
Deposit date:2017-07-12
Release date:2017-10-04
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of highly potent, selective, covalent inhibitors of JAK3.
Bioorg. Med. Chem. Lett., 27, 2017
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
Descriptor: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
Authors:Sack, J.
Deposit date:2008-02-28
Release date:2008-08-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of pyrrolopyridine-pyridone based inhibitors of Met kinase: synthesis, X-ray crystallographic analysis, and biological activities.
J.Med.Chem., 51, 2008
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
Descriptor: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
Authors:Sack, J.
Deposit date:2008-11-11
Release date:2009-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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
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
Descriptor:Hepatocyte growth factor receptor, 2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
Authors:Sack, J.
Deposit date:2010-01-04
Release date:2010-05-05
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, synthesis and structure-activity relationships of novel biarylamine-based Met kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3SXR
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CRYSTAL STRUCTURE OF BMX NON-RECEPTOR TYROSINE KINASE COMPLEX WITH DASATINIB
Descriptor: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
Authors:Sack, J., Muckelbauer, J.
Deposit date:2011-07-15
Release date:2011-09-21
Last modified:2011-11-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase.
Chem.Biol.Drug Des., 78, 2011
3SXS
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CRYSTAL STRUCTURE OF BMX NON-RECEPTOR TYROSINE KINASE COMPLEXED WITH PP2
Descriptor:Cytoplasmic tyrosine-protein kinase BMX, 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
Authors:Sack, J., Muckelbauer, J.
Deposit date:2011-07-15
Release date:2011-09-21
Last modified:2011-11-30
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase.
Chem.Biol.Drug Des., 78, 2011
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
Descriptor:Hepatocyte growth factor receptor, N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
Authors:Sack, J.
Deposit date:2008-04-14
Release date:2008-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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
Descriptor:Hepatocyte growth factor receptor, 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
Authors:Sack, J.
Deposit date:2008-04-14
Release date:2008-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
6BN6
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IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Descriptor: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
Authors:Sack, J.
Deposit date:2017-11-16
Release date:2017-12-20
Last modified:2018-01-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
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)
Descriptor:ALPHA-THROMBIN, HIRUDIN I, S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE
Authors:Malley, M., Sack, J.
Deposit date:1995-11-14
Release date:1996-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090.
Protein Sci., 5, 1996
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)
Descriptor:ALPHA-THROMBIN, HIRUDIN I, [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE
Authors:Malley, M., Sack, J.
Deposit date:1995-11-14
Release date:1996-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090.
Protein Sci., 5, 1996
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]
Descriptor: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
Authors:Sack, J.S.
Deposit date:2009-07-09
Release date:2009-12-22
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.08 Å)
Cite: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
1AHR
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CALMODULIN MUTANT WITH A TWO RESIDUE DELETION IN THE CENTRAL HELIX
Descriptor:CALMODULIN, CALCIUM ION
Authors:Tabernero, L., Sack, J.
Deposit date:1997-04-10
Release date:1997-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The structure of a calmodulin mutant with a deletion in the central helix: implications for molecular recognition and protein binding.
Structure, 5, 1997
1HDT
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STRUCTURE OF A RETRO-BINDING PEPTIDE INHIBITOR COMPLEXED WITH HUMAN ALPHA-THROMBIN
Descriptor:ALPHA-THROMBIN, HIRUGEN PEPTIDE, methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate
Authors:Tabernero, L., Sack, J.
Deposit date:1994-07-25
Release date:1995-10-15
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of a retro-binding peptide inhibitor complexed with human alpha-thrombin.
J.Mol.Biol., 246, 1995