6TG1
 
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b | | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SODIUM ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFU
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TG0
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFW
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18d | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFY
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18c | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFZ
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 | | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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3L8S
 | | Human p38 MAP Kinase in Complex with CP-547632 | | Descriptor: | 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2010-01-03 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
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6S8A
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-07-09 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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3LFC
 | | Human p38 MAP Kinase in Complex with RL99 | | Descriptor: | (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic acid, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
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3LFF
 | | Human p38 MAP Kinase in Complex with RL166 | | Descriptor: | (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1H-pyrazol-1-yl}phenyl)acetic acid, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
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3LFE
 | | Human p38 MAP Kinase in Complex with RL116 | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
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3LFB
 | | Human p38 MAP Kinase in Complex with RL98 | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
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3LFA
 | | Human p38 MAP Kinase in Complex with Dasatinib | | Descriptor: | Mitogen-activated protein kinase 14, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
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6HHG
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HHJ
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HHI
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HHH
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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5O8U
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5O8V
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5N64
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | | Descriptor: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N63
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N67
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5N68
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m | | Descriptor: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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4E7W
 | | Structure of GSK3 from Ustilago maydis | | Descriptor: | Glycogen Synthase Kinase 3 | | Authors: | Gruetter, C, Rauh, D. | | Deposit date: | 2012-03-19 | | Release date: | 2012-05-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Targeting GSK3 from Ustilago maydis: Type-II Kinase Inhibitors as Potential Antifungals.
Acs Chem.Biol., 7, 2012
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3TZ7
 | | Kinase domain of cSrc in complex with RL103 | | Descriptor: | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gruetter, C, Richters, A, Rauh, D. | | Deposit date: | 2011-09-27 | | Release date: | 2012-10-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
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