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6W07
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Bruton's tyrosine kinase in complex with compound 1
Descriptor: DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK, ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2020-02-29
Release date:2020-12-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
6W8L
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Crystal structure of JAK1 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1
Authors:Vajdos, F.F.
Deposit date:2020-03-20
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
4M68
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Crystal structure of the mouse MLKL kinase-like domain
Descriptor: GLYCEROL, Mixed lineage kinase domain-like protein
Authors:Xie, T, Peng, W, Yan, C, Wu, J, Shi, Y.
Deposit date:2013-08-09
Release date:2013-10-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.696 Å)
Cite:Structural Insights into RIP3-Mediated Necroptotic Signaling
Cell Rep, 5, 2013
6VNV
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BU of 6vnv by Molmil
Crystal structure of TYK2 kinase with compound 14
Descriptor: (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6EGD
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Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor
Descriptor: Interleukin-1 receptor-associated kinase 4, N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide
Authors:Ferrao, R, Wu, H.
Deposit date:2018-08-19
Release date:2019-02-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4).
J.Biol.Chem., 294, 2019
6E6E
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DGY-06-116, a novel and selective covalent inhibitor of SRC kinase
Descriptor: N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Gurbani, D, Bera, A, Westover, K.
Deposit date:2018-07-24
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure and Characterization of a Covalent Inhibitor of Src Kinase.
Front Mol Biosci, 7, 2020
6F3G
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IRAK4 IN COMPLEX WITH inhibitor
Descriptor: Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
Authors:Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D.
Deposit date:2017-11-28
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
6FER
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BU of 6fer by Molmil
Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
Descriptor: 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Discoidin domain-containing receptor 2
Authors:Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
Deposit date:2018-01-03
Release date:2018-11-28
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
6F3D
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BU of 6f3d by Molmil
IRAK4 IN COMPLEX WITH inhibitor
Descriptor: 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION
Authors:Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D.
Deposit date:2017-11-28
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
7RUN
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BU of 7run by Molmil
Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor.
Descriptor: 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret
Authors:Lee, C.C, Spraggon, G.
Deposit date:2021-08-17
Release date:2022-01-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.51 Å)
Cite:Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors.
Acs Med.Chem.Lett., 12, 2021
6F3I
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BU of 6f3i by Molmil
IRAK4 IN COMPLEX WITH inhibitor
Descriptor: (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION
Authors:Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D.
Deposit date:2017-11-28
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
1FGK
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BU of 1fgk by Molmil
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FIBROBLAST GROWTH FACTOR RECEPTOR 1
Descriptor: FGF RECEPTOR 1
Authors:Mohammadi, M, Schlessinger, J, Hubbard, S.R.
Deposit date:1997-02-08
Release date:1997-07-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the FGF receptor tyrosine kinase domain reveals a novel autoinhibitory mechanism.
Cell(Cambridge,Mass.), 86, 1996
1FPU
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BU of 1fpu by Molmil
CRYSTAL STRUCTURE OF ABL KINASE DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor: N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL
Authors:Schindler, T, Bornmann, W, Pellicena, P, Miller, W.T, Clarkson, B, Kuriyan, J.
Deposit date:2000-08-31
Release date:2000-09-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural mechanism for STI-571 inhibition of abelson tyrosine kinase.
Science, 289, 2000
1FGI
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BU of 1fgi by Molmil
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH SU5402 INHIBITOR
Descriptor: 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE, FGF RECEPTOR 1
Authors:Mohammadi, M, Schlessinger, J, Hubbard, S.R.
Deposit date:1997-03-22
Release date:1998-04-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of the tyrosine kinase domain of fibroblast growth factor receptor in complex with inhibitors.
Science, 276, 1997
1FVR
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BU of 1fvr by Molmil
TIE2 KINASE DOMAIN
Descriptor: TYROSINE-PROTEIN KINASE TIE-2
Authors:Shewchuk, L.M, Hassell, A.M, Ellis, B, Holmes, W.D, Davis, R, Horne, E.L, Kadwell, S.H, McKee, D.D, Moore, J.T.
Deposit date:2000-09-20
Release date:2001-09-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the Tie2 RTK domain: self-inhibition by the nucleotide binding loop, activation loop, and C-terminal tail.
Structure Fold.Des., 8, 2000
1GAG
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BU of 1gag by Molmil
CRYSTAL STRUCTURE OF THE INSULIN RECEPTOR KINASE IN COMPLEX WITH A BISUBSTRATE INHIBITOR
Descriptor: BISUBSTRATE PEPTIDE INHIBITOR, INSULIN RECEPTOR, TYROSINE KINASE DOMAIN, ...
Authors:Parang, K, Till, J.H, Ablooglu, A.J, Kohanski, R.A, Hubbard, S.R, Cole, P.A.
Deposit date:2000-11-29
Release date:2001-01-17
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Mechanism-based design of a protein kinase inhibitor.
Nat.Struct.Biol., 8, 2001
1GJO
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BU of 1gjo by Molmil
The FGFr2 tyrosine kinase domain
Descriptor: FIBROBLAST GROWTH FACTOR RECEPTOR 2, SULFATE ION
Authors:Ceska, T.A, Owens, R, Doyle, C, Hamlyn, P, Crabbe, T, Moffat, D, Davis, J, Martin, R, Perry, M.J.
Deposit date:2001-07-31
Release date:2003-08-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The Fgfr2 Tyrosine Kinase Domain
To be Published
5FDP
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BU of 5fdp by Molmil
Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution.
Descriptor: (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, Arrowsmith, C.H, von Delft, F, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2015-12-16
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.
J.Med.Chem., 59, 2016
5FDX
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Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution.
Descriptor: 1,2-ETHANEDIOL, 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Chalk, R, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2015-12-16
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution.
To Be Published
8BR6
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BU of 8br6 by Molmil
Discovery of IRAK4 Inhibitor 40
Descriptor: ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-11-22
Release date:2024-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.167 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BR5
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BU of 8br5 by Molmil
Discovery of IRAK4 Inhibitor 41
Descriptor: Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-11-22
Release date:2024-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BR7
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BU of 8br7 by Molmil
Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839
Descriptor: 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-11-22
Release date:2024-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.119 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
5FED
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BU of 5fed by Molmil
EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor.
Descriptor: Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M, Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
8BM8
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BU of 8bm8 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 11
Descriptor: Ephrin type-A receptor 2, ~{N}-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-10
Release date:2024-06-05
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:(placeholder, will be filled after publication)
To Be Published
5FXR
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BU of 5fxr by Molmil
IGFR-1R complex with a pyrimidine inhibitor.
Descriptor: 5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR
Authors:Degorce, S, Boyd, S, Curwen, J, Ducray, R, Halsall, C, Jones, C, Lach, F, Lenz, E, Pass, M, Pass, S, Trigwell, C, Norman, R, Phillips, C.
Deposit date:2016-03-02
Release date:2016-10-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R).
J. Med. Chem., 59, 2016

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