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5WBW
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BU of 5wbw by Molmil
Yeast Hsp104 fragment 1-360
Descriptor: Heat shock protein 104
Authors:Lee, S.
Deposit date:2017-06-29
Release date:2018-01-03
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural determinants for protein unfolding and translocation by the Hsp104 protein disaggregase.
Biosci. Rep., 37, 2017
3FXH
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BU of 3fxh by Molmil
Crystal structure from the mobile metagenome of Halifax Harbour Sewage Outfall: Integron Cassette Protein HFX_CASS2
Descriptor: Integron gene cassette protein HFX_CASS2
Authors:Sureshan, V, Deshpande, C, Harrop, S.J, Kudritska, M, Koenig, J.E, Evdokimova, E, Chang, C, Edwards, A.M, Savchenko, A, Joachimiak, A, Doolittle, W.F, Stokes, H.W, Curmi, P.M.G, Mabbutt, B.C, Midwest Center for Structural Genomics (MCSG)
Deposit date:2009-01-20
Release date:2009-02-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.837 Å)
Cite:Integron gene cassettes: a repository of novel protein folds with distinct interaction sites.
Plos One, 8, 2013
6AMN
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BU of 6amn by Molmil
Crystal Structure of Hsp104 N Domain
Descriptor: Heat shock protein 104
Authors:Lee, S.
Deposit date:2017-08-10
Release date:2017-11-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.816 Å)
Cite:Overlapping and Specific Functions of the Hsp104 N Domain Define Its Role in Protein Disaggregation.
Sci Rep, 7, 2017
3NZ0
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BU of 3nz0 by Molmil
Non-phosphorylated TYK2 kinase with CMP6
Descriptor: 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE, Non-receptor tyrosine-protein kinase TYK2
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2010-07-15
Release date:2010-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011
3NYX
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BU of 3nyx by Molmil
Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2010-07-15
Release date:2010-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011
4EI4
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BU of 4ei4 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 20
Descriptor: (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
5BQ0
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BU of 5bq0 by Molmil
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Muckelbauer, J.K.
Deposit date:2015-05-28
Release date:2015-09-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
4EHZ
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BU of 4ehz by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
Authors:Lupardus, P.J, Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
4F09
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BU of 4f09 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
5BPY
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BU of 5bpy by Molmil
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide
Descriptor: 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide, Tyrosine-protein kinase BTK
Authors:Muckelbauer, J.K.
Deposit date:2015-05-28
Release date:2015-09-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
4HGE
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BU of 4hge by Molmil
JAK2 kinase (JH1 domain) in complex with compound 8
Descriptor: N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2012-10-08
Release date:2012-10-24
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.
J.Med.Chem., 55, 2012
4F08
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BU of 4f08 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4E4L
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BU of 4e4l by Molmil
JAK1 kinase (JH1 domain) in complex with compound 30
Descriptor: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4M
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BU of 4e4m by Molmil
JAK2 kinase (JH1 domain) in complex with compound 30
Descriptor: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4FK6
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BU of 4fk6 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 72
Descriptor: N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2012-06-12
Release date:2012-11-07
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.
Bioorg.Med.Chem.Lett., 22, 2012
4E4N
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BU of 4e4n by Molmil
JAK1 kinase (JH1 domain) in complex with compound 49
Descriptor: Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4GFM
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BU of 4gfm by Molmil
JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Descriptor: 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2012-08-03
Release date:2013-06-19
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GFO
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BU of 4gfo by Molmil
TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Descriptor: 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ...
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2012-08-03
Release date:2013-06-19
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GJ2
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BU of 4gj2 by Molmil
Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
Descriptor: 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H.
Deposit date:2012-08-09
Release date:2013-05-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
4GII
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BU of 4gii by Molmil
Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
Descriptor: 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H.
Deposit date:2012-08-08
Release date:2013-05-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
4E6Q
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BU of 4e6q by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 12
Descriptor: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-03-15
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.948 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4GMY
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BU of 4gmy by Molmil
JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Descriptor: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Tyrosine-protein kinase JAK2
Authors:Murray, J.M, Shia, S.
Deposit date:2012-08-16
Release date:2013-06-19
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.403 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GIH
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BU of 4gih by Molmil
Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Descriptor: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H.
Deposit date:2012-08-08
Release date:2013-06-19
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4E6D
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BU of 4e6d by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 7
Descriptor: 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-03-15
Release date:2012-05-30
Last modified:2023-03-01
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E5W
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BU of 4e5w by Molmil
JAK1 kinase (JH1 domain) in complex with compound 26
Descriptor: DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
Authors:Murray, J.M.
Deposit date:2012-03-14
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012

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