4JIA
| JAK2 kinase (JH1 domain) in complex with compound 9 | Descriptor: | 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-03-05 | Release date: | 2013-08-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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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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4HGE
| JAK2 kinase (JH1 domain) in complex with compound 8 | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-10-08 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors. J.Med.Chem., 55, 2012
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4Z5R
| Rontalizumab Fab bound to Interferon-a2 | Descriptor: | Interferon alpha-2, SULFATE ION, anti-IFN-a antibody rontalizumab heavy chain modules VH and CH1 (Fab), ... | Authors: | Eigenbrot, C, Maurer, B, Bosanac, I. | Deposit date: | 2015-04-02 | Release date: | 2015-07-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis of the broadly neutralizing anti-interferon-alpha antibody rontalizumab. Protein Sci., 24, 2015
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1DVA
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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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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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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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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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4JNK
| Lactate Dehydrogenase A in complex with inhibitor compound 22 | Descriptor: | (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-03-15 | Release date: | 2013-05-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Identification of substituted 2-thio-6-oxo-1,6-dihydropyrimidines as inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 23, 2013
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4MF0
| ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-08-27 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK). Bioorg.Med.Chem.Lett., 23, 2013
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4MF1
| ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-08-27 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.113 Å) | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK). Bioorg.Med.Chem.Lett., 23, 2013
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4O3U
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4O3T
| Zymogen HGF-beta/MET with Zymogen Activator Peptide ZAP.14 | Descriptor: | Hepatocyte growth factor, Hepatocyte growth factor receptor, PENTAETHYLENE GLYCOL, ... | Authors: | Eigenbrot, C, Landgraf, K.E, Steffek, M. | Deposit date: | 2013-12-18 | Release date: | 2014-06-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | An allosteric switch for pro-HGF/Met signaling using zymogen activator peptides. Nat.Chem.Biol., 10, 2014
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4EDW
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4HS6
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4HS8
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4I77
| Lebrikizumab Fab bound to IL-13 | Descriptor: | Interleukin-13, Lebrikizumab heavy chain, Lebrikizumab light chain | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-11-30 | Release date: | 2013-02-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Signaling Blockade by Anti-IL-13 Antibody Lebrikizumab. J.Mol.Biol., 425, 2013
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4NMX
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4NQT
| anti-parallel Fc-hole(T366S/L368A/Y407V) homodimer | Descriptor: | Ig gamma-1 chain C region | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-11-25 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Antiparallel Conformation of Knob and Hole Aglycosylated Half-Antibody Homodimers Is Mediated by a CH2-CH3 Hydrophobic Interaction. J.Mol.Biol., 426, 2014
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4NQU
| anti-parallel Fc-knob (T366W) homodimer | Descriptor: | Ig gamma-1 chain C region, SULFATE ION | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-11-25 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Antiparallel Conformation of Knob and Hole Aglycosylated Half-Antibody Homodimers Is Mediated by a CH2-CH3 Hydrophobic Interaction. J.Mol.Biol., 426, 2014
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4NQS
| Knob-into-hole IgG Fc | Descriptor: | Ig gamma-1 chain C region, miniZ | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-11-25 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Antiparallel Conformation of Knob and Hole Aglycosylated Half-Antibody Homodimers Is Mediated by a CH2-CH3 Hydrophobic Interaction. J.Mol.Biol., 426, 2014
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4QO8
| Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | Descriptor: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-06-19 | Release date: | 2014-07-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 24, 2014
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4QO7
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4M49
| Lactate Dehydrogenase A in complex with a substituted pyrazine inhibitor compound 18 | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-08-06 | Release date: | 2013-09-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Identification of 2-amino-5-aryl-pyrazines as inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 23, 2013
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