5U52
 
 | | 2 helix minimized version of the B-domain from Protein A (Z34C0 bound to IgG1 Fc (monoclinic form) | | 分子名称: | IGG1 FC, Mini Z domain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Ultsch, M.H, Eigenbrot, C. | | 登録日 | 2016-12-06 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.942 Å) | | 主引用文献 | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
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5U4Y
 | | IgG Fc bound to 3 helix of the B-domain from Protein A | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IgG1 fc, Immunoglobulin G-binding protein A, ... | | 著者 | Ultsch, M.H, Eigenbrot, C. | | 登録日 | 2016-12-06 | | 公開日 | 2017-05-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.4994 Å) | | 主引用文献 | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
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4GVJ
 | | Tyk2 (JH1) in complex with adenosine di-phosphate | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | | 著者 | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | | 登録日 | 2012-08-30 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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1RPQ
 | | High Affinity IgE Receptor (alpha chain) Complexed with Tight-Binding E131 'zeta' Peptide from Phage Display | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Stamos, J, Eigenbrot, C, Nakamura, G.R, Reynolds, M.E, Yin, J.P, Lowman, H.B, Fairbrother, W.J, Starovasnik, M.A. | | 登録日 | 2003-12-03 | | 公開日 | 2004-07-20 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Convergent Recognition of the IgE Binding Site on the High-Affinity IgE Receptor.
Structure, 12, 2004
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5VFI
 | | Bruton's tyrosine kinase (BTK) with GDC-0853 | | 分子名称: | 1,2-ETHANEDIOL, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, SULFATE ION, ... | | 著者 | Steinbacher, S, Eigenbrot, C. | | 登録日 | 2017-04-07 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
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6BKW
 | | BTK complex with compound 12 | | 分子名称: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-09 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.499 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BIK
 | | BTK complex with compound 7 | | 分子名称: | 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ... | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-02 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BKH
 | | BTK complex with compound 11 | | 分子名称: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-08 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.792 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BKE
 | | BTK complex with compound 10 | | 分子名称: | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | | 登録日 | 2017-11-08 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BLN
 | | BTK complex with compound 13 | | 分子名称: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-10 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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4PQN
 | | ITK kinase domain with compound GNE-9822 | | 分子名称: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | | 登録日 | 2014-03-03 | | 公開日 | 2014-07-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
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4PRJ
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4QD6
 | | ITK kinase domain in complex with inhibitor compound | | 分子名称: | Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | | 登録日 | 2014-05-13 | | 公開日 | 2015-01-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Bioorg.Med.Chem.Lett., 24, 2014
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2KZJ
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2KZI
 | | Solution structure of the ZHER2 Affibody | | 分子名称: | Engineered protein, ZHER2 Affibody | | 著者 | Hard, T. | | 登録日 | 2010-06-18 | | 公開日 | 2010-08-04 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural basis for high-affinity HER2 receptor binding by an engineered protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
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9PTI
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8PTI
 | | CRYSTAL STRUCTURE OF A Y35G MUTANT OF BOVINE PANCREATIC TRYPSIN INHIBITOR | | 分子名称: | BOVINE PANCREATIC TRYPSIN INHIBITOR | | 著者 | Housset, D, Kim, K.-S, Fuchs, J, Woodward, C, Wlodawer, A. | | 登録日 | 1990-12-17 | | 公開日 | 1991-04-15 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structure of a Y35G mutant of bovine pancreatic trypsin inhibitor.
J.Mol.Biol., 220, 1991
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6NW2
 | | Structure of human RIPK1 kinase domain in complex with compound 11 | | 分子名称: | (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Fong, R, Lupardus, P.J. | | 登録日 | 2019-02-05 | | 公開日 | 2019-05-01 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Potent and selective inhibitors of receptor-interacting protein kinase 1 that lack an aromatic back pocket group.
Bioorg.Med.Chem.Lett., 29, 2019
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3HR5
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4E5W
 | | JAK1 kinase (JH1 domain) in complex with compound 26 | | 分子名称: | DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone | | 著者 | Murray, J.M. | | 登録日 | 2012-03-14 | | 公開日 | 2012-05-30 | | 最終更新日 | 2012-07-11 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E6D
 | | JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 | | 分子名称: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2 | | 著者 | Murray, J.M. | | 登録日 | 2012-03-15 | | 公開日 | 2012-05-30 | | 最終更新日 | 2023-03-01 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E6Q
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6MV8
 | | LDHA structure in complex with inhibitor 14 | | 分子名称: | (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eigenbrot, C.E, Ultsch, M, Wei, B. | | 登録日 | 2018-10-24 | | 公開日 | 2019-10-30 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase
To Be Published
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6MVA
 | | LDHA structure in complex with inhibitor 14 | | 分子名称: | (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eigenbrot, C.E, Ultsch, M, Wei, B. | | 登録日 | 2018-10-24 | | 公開日 | 2019-10-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase
To Be Published
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1BPT
 | | CREVICE-FORMING MUTANTS OF BPTI: CRYSTAL STRUCTURES OF F22A, Y23A, N43G, AND F45A | | 分子名称: | BOVINE PANCREATIC TRYPSIN INHIBITOR, PHOSPHATE ION | | 著者 | Housset, D, Wlodawer, A, Tao, F, Fuchs, J, Woodward, C. | | 登録日 | 1991-12-11 | | 公開日 | 1993-01-15 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crevice-forming mutants in the rigid core of bovine pancreatic trypsin inhibitor: crystal structures of F22A, Y23A, N43G, and F45A.
Protein Sci., 2, 1993
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