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PDB: 73 results
4YO6
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BU of 4yo6 by Molmil
Irak4-inhibitor co-structure
Descriptor: Interleukin-1 receptor-associated kinase 4, N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Fischmann, T.O.
Deposit date:2015-03-11
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
4YP8
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BU of 4yp8 by Molmil
Irak4-inhibitor co-structure
Descriptor: Interleukin-1 receptor-associated kinase 4, N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Fischmann, T.O.
Deposit date:2015-03-12
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.641 Å)
Cite:Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
4HYI
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BU of 4hyi by Molmil
X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain
Descriptor: 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, GLYCEROL, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2012-11-13
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.399 Å)
Cite:Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4HYH
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BU of 4hyh by Molmil
X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain
Descriptor: 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2012-11-13
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4JIK
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BU of 4jik by Molmil
X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain
Descriptor: 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2013-03-06
Release date:2013-04-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potency switch between CHK1 and MK2: discovery of imidazo[1,2-a]pyrazine- and imidazo[1,2-c]pyrimidine-based kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
2R3R
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BU of 2r3r by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
Authors:Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2021-07-28
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3Q
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BU of 2r3q by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide, Cell division protein kinase 2
Authors:Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
3EQG
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BU of 3eqg by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with PD, ADP AND MG2P
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQD
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BU of 3eqd by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with ATP-GS and MG2P
Descriptor: CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQI
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BU of 3eqi by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with ADP and MG2P
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQC
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BU of 3eqc by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with compound 1, ATP-GS AND MG2P
Descriptor: 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQF
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BU of 3eqf by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with K252A and MG2P
Descriptor: CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, K-252A, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQH
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BU of 3eqh by Molmil
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with U0126, ADP and MG2P
Descriptor: (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
5ENZ
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BU of 5enz by Molmil
S. aureus MnaA-UDP co-structure
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Fischmann, T.O.
Deposit date:2015-11-09
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Chemical Genetic Analysis and Functional Characterization of Staphylococcal Wall Teichoic Acid 2-Epimerases Reveals Unconventional Antibiotic Drug Targets.
Plos Pathog., 12, 2016
3OT3
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BU of 3ot3 by Molmil
X-ray crystal structure of compound 22k bound to human Chk1 kinase domain
Descriptor: 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2010-09-10
Release date:2010-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 2.
Bioorg.Med.Chem.Lett., 21, 2011
3OT8
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BU of 3ot8 by Molmil
X-ray crystal structure of compound 17r bound to human Chk1 kinase domain
Descriptor: GLYCEROL, N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2010-09-10
Release date:2010-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6455 Å)
Cite:Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 1.
Bioorg.Med.Chem.Lett., 21, 2011
7UYD
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BU of 7uyd by Molmil
Inhibitor bound VIM1
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ...
Authors:Fischmann, T.O, Scapin, G.
Deposit date:2022-05-06
Release date:2023-05-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
7UYA
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BU of 7uya by Molmil
Inhibitor bound VIM1
Descriptor: (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION
Authors:Fischmann, T.O, Scapin, G.
Deposit date:2022-05-06
Release date:2023-05-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
7UYC
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BU of 7uyc by Molmil
Inhibitor bound VIM1
Descriptor: (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ...
Authors:Fischmann, T.O, Scapin, G.
Deposit date:2022-05-06
Release date:2023-05-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
7UYB
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BU of 7uyb by Molmil
Inhibitor bound VIM1
Descriptor: (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION
Authors:Fischmann, T.O, Scapin, G.
Deposit date:2022-05-06
Release date:2023-05-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
2O8M
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BU of 2o8m by Molmil
Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease
Descriptor: Protease, SODIUM ION, ZINC ION
Authors:Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N.
Deposit date:2006-12-12
Release date:2007-10-09
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization
J.Med.Chem., 50, 2007
2R3P
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BU of 2r3p by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
Authors:Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3K
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BU of 2r3k by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine, Cell division protein kinase 2
Authors:Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3N
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BU of 2r3n by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
Authors:Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3G
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BU of 2r3g by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine, Cell division protein kinase 2
Authors:Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008

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