5CAN
 
 | | EGFR kinase domain mutant "TMLR" with compound 27 | | Descriptor: | (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAV
 | | EGFR kinase domain with compound 41a | | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-30 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5C8M
 | | EGFR kinase domain mutant "TMLR" with compound 17 | | Descriptor: | 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-25 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAU
 | | EGFR kinase domain mutant "TMLR" with compound 41b | | Descriptor: | (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAQ
 | | EGFR kinase domain mutant "TMLR" with compound 33 | | Descriptor: | Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAS
 | | EGFR kinase domain mutant "TMLR" with compound 41a | | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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4K77
 | | JAK1 kinase (JH1 domain) in complex with compound 6 | | Descriptor: | 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-04-16 | | Release date: | 2013-10-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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5EDP
 | | EGFR kinase (T790M/L858R) apo | | Descriptor: | Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-10-21 | | Release date: | 2015-12-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
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4EI4
 | | JAK1 kinase (JH1 domain) in complex with compound 20 | | Descriptor: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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5VLK
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5VLP
 | | PCSK9 complex with LDLR antagonist peptide and Fab7G7 | | Descriptor: | Fab7G7 heavy chain, Fab7G7 light chain, LDLR antagonist peptide, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of a cryptic peptide-binding site on PCSK9 and design of antagonists.
Nat. Struct. Mol. Biol., 24, 2017
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5VLA
 | | Short PCSK9 delta-P' complex with Fusion2 peptide | | Descriptor: | CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, THR-VAL-PHE-THR-SER-TRP-GLU-GLU-TYR-LEU-ASP-TRP-VAL-MET-PRO-TRP-ASN-LEU-VAL-ARG-ILE-GLY-LEU-LEU | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a cryptic peptide-binding site on PCSK9 and design of antagonists.
Nat. Struct. Mol. Biol., 24, 2017
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5VLH
 | | Short PCSK9 delta-P' complex with peptide Pep1 | | Descriptor: | ACE-THR-VAL-PHE-THR-SER-TRP-GLU-GLU-TYR-LEU-ASP-TRP-VAL-NH2, CALCIUM ION, CYS-ARG-LEU-PRO-TRP-ASN-LEU-GLN-ARG-ILE-GLY-LEU-PRO-CYS, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of a cryptic peptide-binding site on PCSK9 and design of antagonists.
Nat. Struct. Mol. Biol., 24, 2017
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5VLL
 | | Short PCSK9 delta-P' complex with peptide Pep3 | | Descriptor: | ACE-THR-VAL-PHE-THR-SER-TRP-GLU-GLU-TYR-LEU-ASP-TRP-VAL-NH2, CALCIUM ION, CYS-PHE-ILE-PRO-TRP-ASN-LEU-GLN-ARG-ILE-GLY-LEU-LEU-CYS, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery of a cryptic peptide-binding site on PCSK9 and design of antagonists.
Nat. Struct. Mol. Biol., 24, 2017
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5VL7
 | | PCSK9 complex with Fab33 | | Descriptor: | Fab33 heavy chain, Fab33 light chain, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of a cryptic peptide-binding site on PCSK9 and design of antagonists.
Nat. Struct. Mol. Biol., 24, 2017
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5WI6
 | | Human beta-1 tryptase mutant Ile99Cys | | Descriptor: | L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, SULFATE ION, Tryptase alpha/beta-1 | | Authors: | Eigenbrot, C, Maun, H.R. | | Deposit date: | 2017-07-18 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Dual functionality of beta-tryptase protomers as both proteases and cofactors in the active tetramer.
J. Biol. Chem., 293, 2018
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4E4L
 | | JAK1 kinase (JH1 domain) in complex with compound 30 | | Descriptor: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C. | | Deposit date: | 2012-03-13 | | Release date: | 2012-05-30 | | Last modified: | 2012-07-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E4M
 | | JAK2 kinase (JH1 domain) in complex with compound 30 | | Descriptor: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C. | | Deposit date: | 2012-03-13 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E4N
 | | JAK1 kinase (JH1 domain) in complex with compound 49 | | Descriptor: | Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | | Authors: | Eigenbrot, C. | | Deposit date: | 2012-03-13 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4FK6
 | | JAK1 kinase (JH1 domain) in complex with compound 72 | | Descriptor: | N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2012-06-12 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.
Bioorg.Med.Chem.Lett., 22, 2012
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4GFO
 | | TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | | Descriptor: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-08-03 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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4GFM
 | | JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | | Descriptor: | 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-08-03 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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4RJ6
 | | EGFR kinase (T790M/L858R) with inhibitor compound 4 | | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4RJ4
 | | EGFR kinase (T790M/L858R) with inhibitor compound 6 | | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4RJ5
 | | EGFR kinase (T790M/L858R) with inhibitor compound 5 | | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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