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6C1C	FGFR1 kinase complex with inhibitor SN37116 Descriptor: 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION Authors: Yosaatmadja, Y, Smaill, J.B, Squire, C.J. Deposit date: 2018-01-04 Release date: 2019-01-16 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
6C1B	FGFR1 kinase complex with inhibitor SN37118 Descriptor: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1 Authors: Yosaatmadja, Y, Smaill, J.B, Squire, C.J. Deposit date: 2018-01-04 Release date: 2019-01-16 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2 Å) Cite: Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
6C19	FGFR1 kinase complex with inhibitor SN36985 Descriptor: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION Authors: Yosaatmadja, Y, Smaill, J.B, Squire, C.J. Deposit date: 2018-01-04 Release date: 2019-01-16 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.12 Å) Cite: Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
6C18	FGFR1 kinase complex with inhibitor SN37115 Descriptor: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION Authors: Yosaatmadja, Y, Smaill, J.B, Squire, C.J. Deposit date: 2018-01-04 Release date: 2019-01-16 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
6BWK	Crystal structure of the human MLKL pseudokinase domain T357E/S358E mutant Descriptor: GLYCEROL, Mixed lineage kinase domain-like protein Authors: Cowan, A.D, Czabotar, P.E, Murphy, J.M. Deposit date: 2017-12-15 Release date: 2018-06-27 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.79 Å) Cite: Conformational switching of the pseudokinase domain promotes human MLKL tetramerization and cell death by necroptosis. Nat Commun, 9, 2018
6BSS	JAK2 JH2 in complex with NU6102 Descriptor: GLYCEROL, O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE, Tyrosine-protein kinase JAK2 Authors: Puleo, D.E, Schlessinger, J. Deposit date: 2017-12-04 Release date: 2018-08-15 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.1 Å) Cite: JAK2 JH2 Binders To Be Published
6BSD	DDR1 bound to Dasatinib Descriptor: Epithelial discoidin domain-containing receptor 1, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE Authors: Georghiou, G, Seeliger, M.A. Deposit date: 2017-12-02 Release date: 2018-12-05 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.606 Å) Cite: What Makes a Kinase Promiscuous for Inhibitors? Cell Chem Biol, 26, 2019
6BS0	JAK2 JH2 in complex with 63552444 Descriptor: 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine, GLYCEROL, Tyrosine-protein kinase JAK2 Authors: Puleo, D.E, Schlessinger, J. Deposit date: 2017-12-01 Release date: 2018-08-22 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.541 Å) Cite: JAK2 JH2 Binders To Be Published
6BRW	JAK2 JH2 in complex with XMU-MP-1 Descriptor: 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, ACETATE ION, GLYCEROL, ... Authors: Puleo, D.E, Schlessinger, J. Deposit date: 2017-12-01 Release date: 2018-08-15 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.031 Å) Cite: JAK2 JH2 Binders To Be Published
6BRJ	DDR1 bound to VX-680 Descriptor: CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, Epithelial discoidin domain-containing receptor 1 Authors: Georghiou, G, Seeliger, M.A. Deposit date: 2017-11-30 Release date: 2018-12-05 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.231 Å) Cite: What Makes a Kinase Promiscuous for Inhibitors? Cell Chem Biol, 26, 2019
6BLN	BTK complex with compound 13 Descriptor: GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... Authors: Kiefer, J.R, Eigenbrot, C, Yu, C.L. Deposit date: 2017-11-10 Release date: 2018-11-07 Last modified: 2019-03-27 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
6BL8	Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models Descriptor: PURVALANOL B, SULFATE ION, Tyrosine-protein kinase ABL1 Authors: Clawson, D.K, Gao, C. Deposit date: 2017-11-09 Release date: 2018-03-07 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models. J Chem Theory Comput, 14, 2018
6BKW	BTK complex with compound 12 Descriptor: GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... Authors: Kiefer, J.R, Eigenbrot, C, Yu, C.L. Deposit date: 2017-11-09 Release date: 2018-11-07 Last modified: 2019-03-27 Method: X-RAY DIFFRACTION (1.499 Å) Cite: Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
6BKH	BTK complex with compound 11 Descriptor: N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK Authors: Kiefer, J.R, Eigenbrot, C, Yu, C.L. Deposit date: 2017-11-08 Release date: 2018-11-07 Last modified: 2019-03-27 Method: X-RAY DIFFRACTION (1.792 Å) Cite: Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
6BKE	BTK complex with compound 10 Descriptor: N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK Authors: Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. Deposit date: 2017-11-08 Release date: 2018-11-07 Last modified: 2019-03-27 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
6BIK	BTK complex with compound 7 Descriptor: 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ... Authors: Kiefer, J.R, Eigenbrot, C, Yu, C.L. Deposit date: 2017-11-02 Release date: 2018-11-07 Last modified: 2019-03-27 Method: X-RAY DIFFRACTION (1.901 Å) Cite: Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
6BBV	Crystal Structure of JAK2 in complex with compound 25 Descriptor: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 Authors: Han, S. Deposit date: 2017-10-19 Release date: 2018-01-17 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
6BBU	Crystal Structure of JAK1 in complex with compound 25 Descriptor: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 Authors: Han, S. Deposit date: 2017-10-19 Release date: 2018-01-17 Last modified: 2018-02-21 Method: X-RAY DIFFRACTION (2.08 Å) Cite: Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
6B8U	Crystals Structure of B-Raf kinase domain in complex with an Imidazopyridinyl benzamide inhibitor Descriptor: Serine/threonine-protein kinase B-raf, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide Authors: Appleton, B.A, Murray, J, Shafer, C.M. Deposit date: 2017-10-09 Release date: 2017-11-22 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.68 Å) Cite: Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
6B5J	TNNI3K complexed with a 4,6-diaminopyrimidine Descriptor: N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide, Serine/threonine-protein kinase TNNI3K Authors: Shewchuk, L.M, Philp, J. Deposit date: 2017-09-29 Release date: 2018-04-04 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.97 Å) Cite: 4,6-Diaminopyrimidines as Highly Preferred Troponin I-Interacting Kinase (TNNI3K) Inhibitors. J. Med. Chem., 61, 2018
6AUB	CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2815 Descriptor: 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide, SULFATE ION, Tyrosine-protein kinase BTK Authors: Davies, D.R, Staker, B.L. Deposit date: 2017-08-31 Release date: 2018-09-12 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.65 Å) Cite: To Be Determined TO BE PUBLISHED
6AUA	CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625 Descriptor: GLYCEROL, N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide, SULFATE ION, ... Authors: Davies, D.R, Staker, B.L. Deposit date: 2017-08-31 Release date: 2018-09-12 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.66 Å) Cite: To Be Determined TO BE PUBLISHED
6ATE	SRC kinase bound to covalent inhibitor Descriptor: N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, Proto-oncogene tyrosine-protein kinase Src Authors: Gurbani, D, Westover, K.D. Deposit date: 2017-08-28 Release date: 2019-02-27 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.402 Å) Cite: Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome. Cell Chem Biol, 26, 2019
6AGX	The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold Descriptor: Fibroblast growth factor receptor 2, ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate Authors: Xiong, B. Deposit date: 2018-08-15 Release date: 2019-08-21 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.95 Å) Cite: The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold To be published
6AAM	Crystal structure of TYK2 in complex with peficitinib Descriptor: 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide, Non-receptor tyrosine-protein kinase TYK2 Authors: Nomura, N, Tomimoto, Y. Deposit date: 2018-07-18 Release date: 2018-08-15 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor Bioorg. Med. Chem., 26, 2018

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