6XV9
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![BU of 6xv9 by Molmil](/molmil-images/mine/6xv9) | Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | Authors: | Ogg, D.J, Howard, T, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-21 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.38 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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6XRG
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6XR7
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![BU of 6xr7 by Molmil](/molmil-images/mine/6xr7) | |
6XR6
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6XLO
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![BU of 6xlo by Molmil](/molmil-images/mine/6xlo) | Crystal structure of bRaf in complex with inhibitor | Descriptor: | 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide, IODIDE ION, Serine/threonine-protein kinase B-raf | Authors: | Yin, J, Eigenbrot, C, Wang, W. | Deposit date: | 2020-06-28 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor. J.Med.Chem., 64, 2021
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6XL4
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![BU of 6xl4 by Molmil](/molmil-images/mine/6xl4) | EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Beyett, T.S, Eck, M.J. | Deposit date: | 2020-06-28 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors. Nat Commun, 13, 2022
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6XJK
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![BU of 6xjk by Molmil](/molmil-images/mine/6xjk) | JAK2 JH2 in complex with JAK067 | Descriptor: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-06-24 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.023508 Å) | Cite: | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms. J Chem Theory Comput, 16, 2020
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6XFP
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![BU of 6xfp by Molmil](/molmil-images/mine/6xfp) | Crystal Structure of BRAF kinase domain bound to Belvarafenib | Descriptor: | 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide, CHLORIDE ION, Serine/threonine-protein kinase B-raf | Authors: | Yin, J, Sudhamsu, J. | Deposit date: | 2020-06-16 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | ARAF mutations confer resistance to the RAF inhibitor belvarafenib in melanoma. Nature, 594, 2021
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6XE4
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![BU of 6xe4 by Molmil](/molmil-images/mine/6xe4) | BTK Fluorocyclopropyl amide inhibitor, Compound 25 | Descriptor: | (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Crawford, J.J, Lee, W, Eigenbrot, C, Yu, C. | Deposit date: | 2020-06-11 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Stereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity. Acs Med.Chem.Lett., 11, 2020
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6XAG
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![BU of 6xag by Molmil](/molmil-images/mine/6xag) | Apo BRAF dimer bound to 14-3-3 | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf | Authors: | Liau, N.P.D, Hymowitz, S.G, Sudhamsu, J. | Deposit date: | 2020-06-04 | Release date: | 2020-10-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Dimerization Induced by C-Terminal 14-3-3 Binding Is Sufficient for BRAF Kinase Activation. Biochemistry, 59, 2020
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6X8G
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![BU of 6x8g by Molmil](/molmil-images/mine/6x8g) | Crystal structure of TYK2 with Compound 22 | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6X8F
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![BU of 6x8f by Molmil](/molmil-images/mine/6x8f) | Crystal structure of TYK2 with Compound 11 | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6X8E
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![BU of 6x8e by Molmil](/molmil-images/mine/6x8e) | Crystal structure of JAK2 with Compound 11 | Descriptor: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6X3P
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![BU of 6x3p by Molmil](/molmil-images/mine/6x3p) | Co-structure of BTK kinase domain with L-005298385 inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
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![BU of 6x3o by Molmil](/molmil-images/mine/6x3o) | Co-structure of BTK kinase domain with L-005191930 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3N
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![BU of 6x3n by Molmil](/molmil-images/mine/6x3n) | Co-structure of BTK kinase domain with L-005085737 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6WXN
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![BU of 6wxn by Molmil](/molmil-images/mine/6wxn) | EGFR(T790M/V948R) in complex with LN3844 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-05-11 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites. J.Med.Chem., 65, 2022
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6WXJ
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![BU of 6wxj by Molmil](/molmil-images/mine/6wxj) | CSF1R signaling is a regulator of pathogenesis in progressive MS | Descriptor: | 4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine, Macrophage colony-stimulating factor 1 receptor | Authors: | Liu, J. | Deposit date: | 2020-05-10 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | CSF1R signaling is a regulator of pathogenesis in progressive MS. Cell Death Dis, 11, 2020
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6WTQ
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![BU of 6wtq by Molmil](/molmil-images/mine/6wtq) | Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4 | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide, ... | Authors: | Yu, S, Nithianantham, S, Fischer, M. | Deposit date: | 2020-05-03 | Release date: | 2021-05-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.79968476 Å) | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia. Blood, 138, 2021
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6WTP
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![BU of 6wtp by Molmil](/molmil-images/mine/6wtp) | Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3 | Descriptor: | GLYCEROL, Tyrosine-protein kinase JAK2, tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate | Authors: | Yu, S, Nithianantham, S, Fischer, M. | Deposit date: | 2020-05-03 | Release date: | 2021-05-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia. Blood, 138, 2021
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6WTO
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![BU of 6wto by Molmil](/molmil-images/mine/6wto) | Human JAK2 JH1 domain in complex with Baricitinib | Descriptor: | 1,2-ETHANEDIOL, Baricitinib, Tyrosine-protein kinase JAK2 | Authors: | Yu, S, Nithianantham, S, Fischer, M. | Deposit date: | 2020-05-03 | Release date: | 2021-05-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia. Blood, 138, 2021
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6WTN
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![BU of 6wtn by Molmil](/molmil-images/mine/6wtn) | Human JAK2 JH1 domain in complex with Ruxolitinib | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | Authors: | Yu, S, Nithianantham, S, Fischer, M. | Deposit date: | 2020-05-03 | Release date: | 2021-05-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia. Blood, 138, 2021
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6WIW
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![BU of 6wiw by Molmil](/molmil-images/mine/6wiw) | c-Src Bound to ATP-Competitive Inhibitor I14 | Descriptor: | N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Vilas-Boas, J, Thakur, M.K, Fang, L, Maly, D, Seeliger, M.A. | Deposit date: | 2020-04-10 | Release date: | 2020-06-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | How ATP-Competitive Inhibitors Allosterically Modulate Tyrosine Kinases That Contain a Src-like Regulatory Architecture. Acs Chem.Biol., 15, 2020
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6WAK
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![BU of 6wak by Molmil](/molmil-images/mine/6wak) | A crystal structure of EGFR(T790M/V948R) in complex with LN3754 | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites. J.Med.Chem., 65, 2022
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6WA2
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![BU of 6wa2 by Molmil](/molmil-images/mine/6wa2) | Crystal structure of EGFR(T790M/V948R) in complex with LN3753 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-03-24 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites. J.Med.Chem., 65, 2022
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