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PDB: 175 results

3LFC
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BU of 3lfc by Molmil
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
3LOK
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BU of 3lok by Molmil
Drug resistant cSrc kinase domain in complex with covalent inhibitor PD168393
Descriptor: N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE, Proto-oncogene tyrosine-protein kinase Src
Authors:Gruetter, C, Rode, H.B, Rauh, D.
Deposit date:2010-02-04
Release date:2010-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Characterization of irreversible kinase inhibitors by directly detecting covalent bond formation: a tool for dissecting kinase drug resistance
Chembiochem, 11, 2010
5D12
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BU of 5d12 by Molmil
Kinase domain of cSrc in complex with RL40
Descriptor: N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Becker, C, Richters, A, Engel, J, Rauh, D.
Deposit date:2015-08-03
Release date:2015-09-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
4RVT
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BU of 4rvt by Molmil
MAP4K4 in complex with a pyridin-2(1H)-one derivative
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one, Mitogen-activated protein kinase kinase kinase kinase 4
Authors:Richters, A, Becker, C, Kleine, S, Rauh, D.
Deposit date:2014-11-27
Release date:2015-05-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4.
Angew.Chem.Int.Ed.Engl., 54, 2015
5J9Z
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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
5J9Y
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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
6Z4B
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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
6Z4D
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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
5D10
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BU of 5d10 by Molmil
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
5D11
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BU of 5d11 by Molmil
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
7NH4
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BU of 7nh4 by Molmil
Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3
Descriptor: ACETATE ION, RAC-alpha serine/threonine-protein kinase, ~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
Authors:Landel, I, Mueller, M.P, Rauh, D.
Deposit date:2021-02-10
Release date:2021-09-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Cellular model system to dissect the isoform-selectivity of Akt inhibitors.
Nat Commun, 12, 2021
7NH5
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BU of 7nh5 by Molmil
Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6
Descriptor: ACETATE ION, RAC-alpha serine/threonine-protein kinase, ~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
Authors:Landel, I, Mueller, M.P, Rauh, D.
Deposit date:2021-02-10
Release date:2021-09-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Cellular model system to dissect the isoform-selectivity of Akt inhibitors.
Nat Commun, 12, 2021
7ZYM
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BU of 7zym by Molmil
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
7ZYN
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BU of 7zyn by Molmil
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
7ZYP
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BU of 7zyp by Molmil
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
7ZYQ
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BU of 7zyq by Molmil
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
5TBE
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BU of 5tbe by Molmil
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
5TCO
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BU of 5tco by Molmil
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
2QLQ
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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
7A6J
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BU of 7a6j by Molmil
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
2QQ7
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BU of 2qq7 by Molmil
Crystal structure of drug resistant SRC kinase domain with irreversible inhibitor
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:2007-07-26
Release date:2008-03-11
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Bioorg.Med.Chem., 16, 2008
2QI8
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BU of 2qi8 by Molmil
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
4L8M
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BU of 4l8m by Molmil
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
4O2P
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BU of 4o2p by Molmil
Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine
Descriptor: 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src
Authors:Richters, A, Rauh, D.
Deposit date:2013-12-17
Release date:2015-03-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma.
J.Med.Chem., 58, 2015
3BHM
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BU of 3bhm by Molmil
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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