8AU5
 
 | | c-MET F1200I mutant in complex with Tepotinib | | Descriptor: | 1,2-ETHANEDIOL, 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, CHLORIDE ION, ... | | Authors: | Graedler, U, Lammens, A. | | Deposit date: | 2022-08-25 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding.
J.Biol.Chem., 299, 2023
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6ELP
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6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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3LW0
 | | IGF-1RK in complex with ligand MSC1609119A-1 | | Descriptor: | 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide, GLYCEROL, Insulin-like growth factor 1 receptor | | Authors: | Graedler, U, Heinrich, T, Boettcher, H, Blaukat, A, Shutes, A, Askew, B. | | Deposit date: | 2010-02-23 | | Release date: | 2010-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Allosteric IGF-1R Inhibitors.
Acs Med.Chem.Lett., 1, 2010
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3RCJ
 | | Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling TMS-deprotection CuAAC sequence | | Descriptor: | 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Graedler, U, Dorsch, D, Merkul, E, Klukas, F, Sirrenberg, C, Greiner, H.E, Mueller, T.J.J. | | Deposit date: | 2011-03-31 | | Release date: | 2011-06-15 | | Last modified: | 2012-12-05 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling-TMS-deprotection-CuAAC sequence.
Org.Biomol.Chem., 9, 2011
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7NI6
 | | Human ATM kinase with bound ATPyS | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Serine-protein kinase ATM, ... | | Authors: | Stakyte, K, Rotheneder, M, Lammens, K, Bartho, J.D. | | Deposit date: | 2021-02-11 | | Release date: | 2021-09-01 | | Last modified: | 2021-10-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Molecular basis of human ATM kinase inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7NI5
 | | Human ATM kinase with bound inhibitor KU-55933 | | Descriptor: | 2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one, Serine-protein kinase ATM, ZINC ION | | Authors: | Bartho, J.D, Stakyte, K, Rotheneder, M, Lammens, K, Hopfner, K.P. | | Deposit date: | 2021-02-11 | | Release date: | 2021-09-01 | | Last modified: | 2021-10-20 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Molecular basis of human ATM kinase inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7NI4
 | | Human ATM kinase domain with bound M4076 inhibitor | | Descriptor: | 8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoranyl-5-methoxy-pyridin-4-yl)-7-methoxy-3-methyl-imidazo[4,5-c]quinolin-2-one, Serine-protein kinase ATM, ZINC ION | | Authors: | Stakyte, K, Rotheneder, M. | | Deposit date: | 2021-02-11 | | Release date: | 2021-09-01 | | Last modified: | 2021-11-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular basis of human ATM kinase inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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8CPD
 | | Cryo-EM structure of CRaf dimer with 14:3:3 | | Descriptor: | 14-3-3 protein zeta isoform X1, RAF proto-oncogene serine/threonine-protein kinase | | Authors: | Dedden, D, Graedler, U, Schwarz, D, Thomsen, M, Leuthner, B, Schneider, E, Nitsche, J. | | Deposit date: | 2023-03-02 | | Release date: | 2024-02-21 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Cryo-EM Structures of CRAF 2 /14-3-3 2 and CRAF 2 /14-3-3 2 /MEK1 2 Complexes.
J.Mol.Biol., 436, 2024
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4R1Y
 | | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitor | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate, Hepatocyte growth factor receptor | | Authors: | Blaukat, A, Bladt, F, Friese-Hamim, M, Knuehl, C, Fittschen, C, Graedler, U, Meyring, M, Dorsch, D, Stieber, F, Schadt, O. | | Deposit date: | 2014-08-08 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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4R1V
 | | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors | | Descriptor: | 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor | | Authors: | Blaukat, A, Bladt, F, Friese-Hamim, M, Knuehl, C, Fittschen, C, Graedler, U, Meyring, M, Dorsch, D, Stieber, F, Schadt, O. | | Deposit date: | 2014-08-07 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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4GU9
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4GU6
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide | | Descriptor: | Focal adhesion kinase 1, N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide | | Authors: | Musil, D, Heinrich, T. | | Deposit date: | 2012-08-29 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
J.Med.Chem., 56, 2013
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8CHF
 | | cryo-EM Structure of Craf:14-3-3:Mek1 | | Descriptor: | 14-3-3 protein zeta isoform X1, 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Dedden, D, Ulrich, G. | | Deposit date: | 2023-02-07 | | Release date: | 2024-02-21 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (4.25 Å) | | Cite: | Cryo-EM Structures of CRAF 2 /14-3-3 2 and CRAF 2 /14-3-3 2 /MEK1 2 Complexes.
J.Mol.Biol., 436, 2024
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5LO0
 | | HSP90 WITH indazole derivative | | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | | Authors: | Graedler, U, Amaral, M, Schuetz, D. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5LNZ
 | | HSP90 WITH indazole derivative | | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide | | Authors: | Graedler, U, Amaral, M, Schuetz, D. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5LO1
 | | HSP90 WITH indazole derivative | | Descriptor: | 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha | | Authors: | Graedler, U, Amaral, M, Schuetz, D. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5LO5
 | | HSP90 WITH indole derivative | | Descriptor: | 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha | | Authors: | Graedler, U, Amaral, M. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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5LNY
 | | HSP90 WITH indazole derivative | | Descriptor: | 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | | Authors: | Graedler, U, Amaral, M, Schuetz, D. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5HO7
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-19 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5HO8
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-19 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5HNG
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-18 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5HKM
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-14 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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7ZKX
 | | SRPK2 IN COMPLEX WITH INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, ... | | Authors: | Graedler, U. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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7ZW8
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