4L8M
 
 | | Human p38 MAP kinase in complex with a Dibenzoxepinone | | Descriptor: | Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside | | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | | Deposit date: | 2013-06-17 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
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5J9Z
 | | EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1a | | Descriptor: | (R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Epidermal growth factor receptor | | Authors: | Becker, C, Engel, J, Rauh, D. | | Deposit date: | 2016-04-11 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5J9Y
 | | EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1b | | Descriptor: | (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Epidermal growth factor receptor | | Authors: | Becker, C, Engel, J, Rauh, D. | | Deposit date: | 2016-04-11 | | Release date: | 2016-08-17 | | Last modified: | 2016-09-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Angew.Chem.Int.Ed.Engl., 55, 2016
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6Z4B
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Osimertinib and EAI045 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, SULFATE ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-05-25 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands.
Acs Med.Chem.Lett., 11, 2020
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6Z4D
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Mavelertinib and EAI001 | | Descriptor: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-05-25 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands.
Acs Med.Chem.Lett., 11, 2020
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5D10
 | | Kinase domain of cSrc in complex with RL236 | | Descriptor: | N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Becker, C, Mayer-Wrangowski, S.C, Julian, E, Rauh, D. | | Deposit date: | 2015-08-03 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
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5D11
 | | Kinase domain of cSrc in complex with RL235 | | Descriptor: | GLYCEROL, N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Becker, C, Gruetter, C, Engel, J, Rauh, D. | | Deposit date: | 2015-08-03 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
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5TCO
 | | Human p38 MAP Kinase in Complex with Dibenzosuberone Compound 1 | | Descriptor: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mayer-Wrangowski, S.C, Rauh, D. | | Deposit date: | 2016-09-15 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5TBE
 | | Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2016-09-12 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6QG4
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6QHO
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6QFR
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6QFT
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b | | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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6QFL
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6QG7
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1k | | Descriptor: | (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-22 | | Last modified: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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6QHR
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1m | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-17 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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7ZYN
 | | Crystal Structure of EGFR-T790M/C797S in Complex with WZ4002 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.
Acs Med.Chem.Lett., 14, 2023
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7ZYM
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib | | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor | | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.
Acs Med.Chem.Lett., 14, 2023
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7ZYP
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.
Acs Med.Chem.Lett., 14, 2023
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7ZYQ
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, SODIUM ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.
Acs Med.Chem.Lett., 14, 2023
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7A6J
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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3BHM
 | | Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione | | Descriptor: | 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, Carbonyl reductase [NADPH] 1, ... | | Authors: | Bateman, R.L, Rauh, D, Shokat, K.M. | | Deposit date: | 2007-11-28 | | Release date: | 2008-10-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Human carbonyl reductase 1 is an s-nitrosoglutathione reductase
J.Biol.Chem., 283, 2008
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3C3Y
 | | Crystal Structure of PFOMT, Phenylpropanoid and Flavonoid O-methyltransferase from M. crystallinum | | Descriptor: | CALCIUM ION, O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Kopycki, J.G, Rauh, D, Neumann, P, Stubbs, M.T. | | Deposit date: | 2008-01-29 | | Release date: | 2008-04-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.371 Å) | | Cite: | Biochemical and Structural Analysis of Substrate Promiscuity in Plant Mg(2+)-Dependent O-Methyltransferases
J.Mol.Biol., 378, 2008
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2QLQ
 | | Crystal structure of SRC kinase domain with covalent inhibitor RL3 | | Descriptor: | (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Michalczyk, A, Rode, H.B, Gruetter, C, Rauh, D. | | Deposit date: | 2007-07-13 | | Release date: | 2008-03-11 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Bioorg.Med.Chem., 16, 2008
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2QI8
 | | Crystal structure of drug resistant SRC kinase domain | | Descriptor: | GLYCEROL, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Michalczyk, A, Rode, H.B, Gruetter, C, Rauh, D. | | Deposit date: | 2007-07-03 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Bioorg.Med.Chem., 16, 2008
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