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2LBP
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STRUCTURE OF THE L-LEUCINE-BINDING PROTEIN REFINED AT 2.4 ANGSTROMS RESOLUTION AND COMPARISON WITH THE LEU(SLASH)ILE(SLASH)VAL-BINDING PROTEIN STRUCTURE
Descriptor:LEUCINE-BINDING PROTEIN
Authors:Sack, J.S., Trakhanov, S.D., Tsigannik, I.H., Quiocho, F.A.
Deposit date:1989-04-10
Release date:1989-07-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the L-leucine-binding protein refined at 2.4 A resolution and comparison with the Leu/Ile/Val-binding protein structure.
J.Mol.Biol., 206, 1989
2LIV
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PERIPLASMIC BINDING PROTEIN STRUCTURE AND FUNCTION. REFINED X-RAY STRUCTURES OF THE LEUCINE/ISOLEUCINE/VALINE-BINDING PROTEIN AND ITS COMPLEX WITH LEUCINE
Descriptor:LEUCINE
Authors:Sack, J.S., Saper, M.A., Quiocho, F.A.
Deposit date:1989-04-10
Release date:1989-07-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Periplasmic binding protein structure and function. Refined X-ray structures of the leucine/isoleucine/valine-binding protein and its complex with leucine.
J.Mol.Biol., 206, 1989
1I37
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH DIHYDROTESTOSTERONE
Descriptor:ANDROGEN RECEPTOR, 5-ALPHA-DIHYDROTESTOSTERONE
Authors:Sack, J.S.
Deposit date:2001-02-13
Release date:2001-03-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.
Proc.Natl.Acad.Sci.USA, 98, 2001
1I38
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH DIHYDROTESTOSTERONE
Descriptor:ANDROGEN RECEPTOR, 5-ALPHA-DIHYDROTESTOSTERONE
Authors:Sack, J.S.
Deposit date:2001-02-13
Release date:2001-03-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.
Proc.Natl.Acad.Sci.USA, 98, 2001
2Y1W
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CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR
Descriptor:HISTONE-ARGININE METHYLTRANSFERASE CARM1, SINEFUNGIN, 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE
Authors:Sack, J.S., Thieffine, S., Bandiera, T., Fasolini, M., Duke, G.J., Jayaraman, L., Kish, K.F., Klei, H.E., Purandare, A.V., Rosettani, P., Troiani, S., Xie, D., Bertrand, J.A.
Deposit date:2010-12-10
Release date:2011-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
2Y1X
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CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR
Descriptor:HISTONE-ARGININE METHYLTRANSFERASE CARM1, S-ADENOSYL-L-HOMOCYSTEINE, N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE, ...
Authors:Sack, J.S., Thieffine, S., Bandiera, T., Fasolini, M., Duke, G.J., Jayaraman, L., Kish, K.F., Klei, H.E., Purandare, A.V., Rosettani, P., Troiani, S., Xie, D., Bertrand, J.A.
Deposit date:2010-12-10
Release date:2011-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
5ES1
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CRYSTAL STRUCTURE OF MICROTUBULE AFFINITY-REGULATING KINASE 4 CATALYTIC DOMAIN IN COMPLEX WITH A PYRAZOLOPYRIMIDINE INHIBITOR
Descriptor:MAP/microtubule affinity-regulating kinase 4, ~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
Authors:Sack, J.S.
Deposit date:2015-11-16
Release date:2015-12-02
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of microtubule affinity-regulating kinase 4 catalytic domain in complex with a pyrazolopyrimidine inhibitor.
Acta Crystallogr F Struct Biol Commun, 72, 2016
4KIN
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CRYSTAL STRUCTURE OF MITOGEN-ACTIVATED PROTEIN KINASE 14 (P38-H5) COMPLEX WITH 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 14, 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
Authors:Sack, J.S., Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4KIP
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CRYSTAL STRUCTURE OF MITOGEN-ACTIVATED PROTEIN KINASE 14 (P38-H5) COMPLEX WITH 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 14, 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
Authors:Sack, J.S., Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4KIQ
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CRYSTAL STRUCTURE OF MITOGEN-ACTIVATED PROTEIN KINASE 14 (P38-H5) COMPLEX WITH ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE
Descriptor:Mitogen-activated protein kinase 14, ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate
Authors:Sack, J.S., Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4RIO
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CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE CARBOXAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK3, 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
Authors:Sack, J.S.
Deposit date:2014-10-07
Release date:2014-12-24
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
5VO6
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CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK3, 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
Authors:Sack, J.S.
Deposit date:2017-05-02
Release date:2017-05-31
Last modified:2017-06-21
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
2RG5
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PHENYLALANINE PYRROLOTRIAZINE P38 ALPHA MAP KINASE INHIBITOR COMPOUND 11B
Descriptor:Mitogen-activated protein kinase 14, N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2007-10-02
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
2RG6
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PHENYLALANINE PYRROLOTRIAZINE P38 ALPHA MAP KINASE INHIBITOR COMPOUND 11J
Descriptor:Mitogen-activated protein kinase 14, 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2007-10-02
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
3Q32
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STRUCTURE OF JANUS KINASE 2 WITH A PYRROLOTRIAZINE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
Authors:Sack, J.S.
Deposit date:2010-12-21
Release date:2011-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Pyrrolo[1,2-f]triazines as JAK2 inhibitors: Achieving potency and selectivity for JAK2 over JAK3.
Bioorg.Med.Chem.Lett., 21, 2011
4LYN
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2-WT) COMPLEX WITH (2S)-N-(5-(((5-TERT-BUTYL-1,3-OXAZOL-2-YL)METHYL)SULFANYL)-1,3-THIAZOL-2-YL)-2-PHENYLPROPANAMIDE
Descriptor:Cyclin-dependent kinase 2, (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
Authors:Sack, J.S.
Deposit date:2013-07-31
Release date:2013-10-02
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Aminothiazole Inhibitors of Cyclin-Dependent Kinase 2: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities
J.Med.Chem., 45, 2002
4ZIM
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
Authors:Sack, J.S.
Deposit date:2015-04-28
Release date:2015-06-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5CF4
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF5
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2015-09-02
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF6
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF8
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015
5D1J
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2-WT) COMPLEX WITH N-[5-[[[5-(1,1-DIMETHYLETHYL)-2-OXAZOLYL] METHYL]THIO]-2-THIAZOLYL]-4-PIPERIDINECARBOXAMIDE (BMS-387032)
Descriptor:Cyclin-dependent kinase 2, N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
Authors:Sack, J.S.
Deposit date:2015-08-04
Release date:2015-08-12
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:N-(Cycloalkylamino)Acyl-2-Aminothiazole Inhibitors Of Cyclin-Dependent Kinase 2. N-[5-[[[5-(1,1-Dimethylethyl) -2-Oxazolyl]Methyl]Thio]-2-Thiazolyl]-4-Piperidinecarboxamide (Bms-387032), A Highly Efficacious And Selective Antitumor Agent
J.Med.Chem., 47, 2004
5TKB
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CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WITH A TETRAFLUORANLINE COMPOUND
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4D, ZINC ION, MAGNESIUM ION, ...
Authors:Sack, J.S.
Deposit date:2016-10-06
Release date:2016-12-28
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Medchemcomm, 8, 2017
6NY4
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CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE CARBOXAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK3, 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
Authors:Sack, J.S.
Deposit date:2019-02-11
Release date:2019-05-22
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 10, 2019
2IHQ
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMIAN COMPLEX WITH AN N-ARYL-HYDROXYBICYCLOHYDANTOIN
Descriptor:Androgen receptor, 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
Authors:Sack, J.S.
Deposit date:2006-09-27
Release date:2006-12-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of potent, orally-active, and muscle-selective androgen receptor modulators based on an N-aryl-hydroxybicyclohydantoin scaffold.
J.Med.Chem., 49, 2006