PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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3VBV	Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design 分子名称: 8-hydroxyquinoline-2-carboxamide, Serine/threonine-protein kinase pim-1 著者 Liu, J. 登録日 2012-01-02 公開日 2012-03-21 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.08 Å) 主引用文献 Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design. J.Med.Chem., 55, 2012
1IL3	STRUCTURE OF RICIN A CHAIN BOUND WITH INHIBITOR 7-DEAZAGUANINE 分子名称: 7-DEAZAGUANINE, RICIN A CHAIN 著者 Miller, D.J, Ravikumar, K, Shen, H, Suh, J.-K, Kerwin, S.M, Robertus, J.D. 登録日 2001-05-07 公開日 2002-01-16 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition. J.Med.Chem., 45, 2002
1IL9	STRUCTURE OF RICIN A CHAIN BOUND WITH INHIBITOR 8-METHYL-9-OXOGUANINE 分子名称: 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE, RICIN A CHAIN 著者 Miller, D.J, Ravikumar, K, Shen, H, Suh, J.-K, Kerwin, S.M, Robertus, J.D. 登録日 2001-05-07 公開日 2002-01-16 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (3.1 Å) 主引用文献 Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition. J.Med.Chem., 45, 2002
3VBQ	Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design 分子名称: (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione, Serine/threonine-protein kinase pim-1 著者 Liu, J. 登録日 2012-01-02 公開日 2012-03-21 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design. J.Med.Chem., 55, 2012
1IL4	STRUCTURE OF RICIN A CHAIN BOUND WITH INHIBITOR 9-DEAZAGUANINE 分子名称: 9-DEAZAGUANINE, RICIN A CHAIN 著者 Miller, D.J, Ravikumar, K, Shen, H, Suh, J.-K, Kerwin, S.M, Robertus, J.D. 登録日 2001-05-07 公開日 2002-01-16 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition. J.Med.Chem., 45, 2002
3VBY	Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design 分子名称: IMIDAZOLE, Serine/threonine-protein kinase pim-1, furan-2-yl(1H-indol-3-yl)methanone 著者 Liu, J. 登録日 2012-01-02 公開日 2012-03-21 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.27 Å) 主引用文献 Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design. J.Med.Chem., 55, 2012
3IMX	Crystal Structure of human glucokinase in complex with a synthetic activator 分子名称: (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide, Glucokinase, SODIUM ION, ... 著者 Stams, T, Vash, B. 登録日 2009-08-11 公開日 2009-10-06 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J.Med.Chem., 52, 2009
3VBW	Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design 分子名称: 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile, Serine/threonine-protein kinase pim-1 著者 Liu, J. 登録日 2012-01-02 公開日 2012-03-21 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.48 Å) 主引用文献 Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design. J.Med.Chem., 55, 2012
3O3D	Human Class I MHC HLA-A2 in complex with the Peptidomimetic ELA-2 分子名称: Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... 著者 Borbulevych, O.Y, Baker, B.M. 登録日 2010-07-23 公開日 2010-12-08 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Crystal structures of HLA-A*0201 complexed with Melan-A/MART-1(26(27L)-35) peptidomimetics reveal conformational heterogeneity and highlight degeneracy of T cell recognition. J.Med.Chem., 53, 2010
3ITZ	Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridazine Inhibitor 分子名称: 4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide, Mitogen-activated protein kinase 14 著者 Mohr, C, Jordan, S. 登録日 2009-08-28 公開日 2010-03-02 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Part 2: Structure-activity relationship (SAR) investigations of fused pyrazoles as potent, selective and orally available inhibitors of p38alpha mitogen-activated protein kinase. Bioorg.Med.Chem.Lett., 20, 2010
1BKF	FK506 BINDING PROTEIN FKBP MUTANT R42K/H87V COMPLEX WITH IMMUNOSUPPRESSANT FK506 分子名称: 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506 BINDING PROTEIN 著者 Itoh, S, Decenzo, M.T, Livingston, D.J, Pearlman, D.A, Navia, M.A. 登録日 1995-10-18 公開日 1996-08-01 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Conformation of Fk506 in X-Ray Structures of its Complexes with Human Recombinant Fkbp12 Mutants Bioorg.Med.Chem.Lett., 5, 1995
1YM4	Crystal structure of human beta secretase complexed with NVP-AMK640 分子名称: Beta-secretase 1, NVP-AMK640 INHIBITOR 著者 Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. 登録日 2005-01-20 公開日 2006-01-17 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics J.Med.Chem., 48, 2005
6M1K	USP7 in complex with a novel inhibitor 分子名称: Ubiquitin carboxyl-terminal hydrolase 7, methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate 著者 Liu, S.J, Zhou, X.Y, Li, M.L, Sun, H.B, Wen, X.A. 登録日 2020-02-26 公開日 2021-03-10 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.255 Å) 主引用文献 N-benzylpiperidinol derivatives as novel USP7 inhibitors: Structure-activity relationships and X-ray crystallographic studies. Eur.J.Med.Chem., 199, 2020
6EZ9	X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a inhibitor JHU3372 分子名称: (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Barinka, C, Novakova, Z, Motlova, L. 登録日 2017-11-14 公開日 2018-12-12 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.61 Å) 主引用文献 Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors. Bioorg.Med.Chem., 27, 2019
6ETY	X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor JHU3371 分子名称: (2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Barinka, C, Novakova, Z, Motlova, L. 登録日 2017-10-27 公開日 2018-11-07 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.68 Å) 主引用文献 Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors. Bioorg.Med.Chem., 27, 2019
5JGB	Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 10 分子名称: N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein 著者 Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. 登録日 2016-04-20 公開日 2016-07-27 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD) Bioorg.Med.Chem., 24, 2016
1YM2	Crystal structure of human beta secretase complexed with NVP-AUR200 分子名称: Beta-secretase 1, NVP-AUR200 INHIBITOR 著者 Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. 登録日 2005-01-20 公開日 2006-01-17 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics J.Med.Chem., 48, 2005
5JGA	Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 11c 分子名称: N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein 著者 Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. 登録日 2016-04-19 公開日 2016-07-27 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD) Bioorg.Med.Chem., 24, 2016
7K2U	DHODH IN COMPLEX WITH LIGAND 13 分子名称: 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... 著者 Shaffer, P.L. 登録日 2020-09-09 公開日 2020-10-21 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 A carboxylic acid isostere screen of the DHODH inhibitor Brequinar. Bioorg.Med.Chem.Lett., 30, 2020
1SYV	HLA-B*4405 complexed to the dominant self ligand EEFGRAYGF 分子名称: Beta-2-microglobulin, MHC class I antigen, major histocompatibility complex, ... 著者 Zernich, D, Purcell, A.W, Macdonald, W.A, Kjer-Nielsen, L, Ely, L.K, Laham, N, Crockford, T, Mifsud, N.A, Tait, B.D, Holdsworth, R, Brooks, A.G, Bottomley, S.P, Beddoe, T, Peh, C.A, Rossjohn, J, McCluskey, J. 登録日 2004-04-02 公開日 2004-10-19 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Natural HLA class I polymorphism controls the pathway of antigen presentation and susceptibility to viral evasion J.Exp.Med., 200, 2004
5HHW	Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. 分子名称: 1,2-ETHANEDIOL, 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine, Insulin receptor 著者 Scheufler, C, Izaac, A, Stauffer, F. 登録日 2016-01-11 公開日 2016-04-13 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
1QXK	Monoacid-Based, Cell Permeable, Selective Inhibitors of Protein Tyrosine Phosphatase 1B 分子名称: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER, Protein-tyrosine phosphatase, non-receptor type 1 著者 Xin, Z, Liu, G, Abad-Zapatero, C, Pei, Z, Szczepankiewick, B.G, Li, X, Zhang, T, Hutchins, C.W, Hajduk, P.J, Ballaron, S.J, Stashko, M.A, Lubben, T.H, Trevillyan, J.M, Jirousek, M.R. 登録日 2003-09-08 公開日 2003-10-28 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Identification of a Monoacid-Based, Cell Permeable, Selective Inhibitor of Protein Tyrosine Phosphatase 1B BIOORG.MED.CHEM.LETT., 13, 2003
5IMX	Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine 分子名称: 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor 著者 Wang, C, Zhang, P, Dong, J. 登録日 2016-03-07 公開日 2016-05-04 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (2.12 Å) 主引用文献 Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
5JGD	Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12 分子名称: N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein 著者 Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. 登録日 2016-04-20 公開日 2016-07-27 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (3.101 Å) 主引用文献 Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD) Bioorg.Med.Chem., 24, 2016
6R6J	Crystal structure of human carbonic anhydrase isozyme II with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, ... 著者 Smirnov, A, Manakova, E, Grazulis, S. 登録日 2019-03-27 公開日 2020-04-08 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur.J.Med.Chem., 185, 2020

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