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

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4ANL	Structure of G1269A Mutant Anaplastic Lymphoma Kinase 分子名称: ALK TYROSINE KINASE RECEPTOR 著者 McTigue, M, Deng, Y, Liu, W, Brooun, A. 登録日 2012-03-20 公開日 2013-03-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
6WM1	Crystal structure of the Grb2 SH2 domain in complex with a tripeptide: Ac-pY-Ac6c-N-phenylpropyl 分子名称: ACE-PTR-02K-ASN-PRA, CALCIUM ION, CHLORIDE ION, ... 著者 Martin, S.F, Clements, J.H. 登録日 2020-04-20 公開日 2020-09-02 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions. Eur.J.Med.Chem., 208, 2020
5K4L	Crystal structure of KDM5A in complex with a naphthyridone inhibitor 分子名称: Lysine-specific demethylase 5A, NICKEL (II) ION, Unknown Peptide, ... 著者 Kiefer, J.R, Vinogradova, M.V. 登録日 2016-05-20 公開日 2016-08-10 最終更新日 2016-09-07 実験手法 X-RAY DIFFRACTION (3.179 Å) 主引用文献 Design and evaluation of 1,7-naphthyridones as novel KDM5 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
4Y67	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC176, and manganese 分子名称: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2015-02-12 公開日 2015-04-01 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase. J.Med.Chem., 58, 2015
4Y6P	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC177, and manganese 分子名称: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CALCIUM ION, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2015-02-13 公開日 2015-04-01 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase. J.Med.Chem., 58, 2015
1KQ9	Human methionine aminopeptidase type II in complex with L-methionine 分子名称: METHIONINE, Methionine aminopeptidase 2, TERTIARY-BUTYL ALCOHOL, ... 著者 Nonato, M.C, Widom, J, Clardy, J. 登録日 2002-01-04 公開日 2003-12-09 最終更新日 2023-08-16 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Human methionine aminopeptidase type 2 in complex with L- and D-methionine Bioorg.Med.Chem.Lett., 16, 2006
4ANQ	Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib 分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR 著者 McTigue, M, Deng, Y, Liu, W, Brooun, A. 登録日 2012-03-21 公開日 2013-03-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
3G0G	Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinone inhibitor 3 分子名称: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile, 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 Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. 登録日 2009-01-27 公開日 2010-02-16 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.45 Å) 主引用文献 Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
7UMU	Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor 分子名称: 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10 著者 Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. 登録日 2022-04-07 公開日 2022-10-05 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.51 Å) 主引用文献 Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors. Eur.J.Med.Chem., 243, 2022
4E6Q	JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 分子名称: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, 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 2012-07-11 実験手法 X-RAY DIFFRACTION (1.948 Å) 主引用文献 Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
3G0D	Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 2 分子名称: 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, 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 Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. 登録日 2009-01-27 公開日 2010-02-16 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.39 Å) 主引用文献 Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
4AFE	Nek2 bound to hybrid compound 21 分子名称: 1,2-ETHANEDIOL, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 著者 Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R. 登録日 2012-01-19 公開日 2012-04-25 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (2.597 Å) 主引用文献 Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
4PMM	The structure of TrkA kinase bound to the inhibitor N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide 分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ... 著者 Su, H.P. 登録日 2014-05-22 公開日 2014-06-18 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Maximizing diversity from a kinase screen: identification of novel and selective pan-Trk inhibitors for chronic pain. J.Med.Chem., 57, 2014
4PMT	The structure of TrkA kinase bound to the inhibitor N~4~-(4-morpholin-4-ylphenyl)-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine 分子名称: ACETATE ION, CHLORIDE ION, High affinity nerve growth factor receptor, ... 著者 Su, H.P. 登録日 2014-05-22 公開日 2014-06-18 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Maximizing diversity from a kinase screen: identification of novel and selective pan-Trk inhibitors for chronic pain. J.Med.Chem., 57, 2014
3G0C	Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 1 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, 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione, ... 著者 Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. 登録日 2009-01-27 公開日 2010-02-16 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.69 Å) 主引用文献 Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
3O3E	Human Class I MHC HLA-A2 in complex with the Peptidomimetic ELA-2.1 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 (1.85 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
3O3B	Human Class I MHC HLA-A2 in complex with the Peptidomimetic ELA-1.1 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 (1.9 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
4A4X	NEK2-EDE bound to CCT248662 分子名称: 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 著者 Mas-Droux, C, Bayliss, R. 登録日 2011-10-20 公開日 2012-04-25 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
1GPF	CHITINASE B FROM SERRATIA MARCESCENS IN COMPLEX WITH INHIBITOR PSAMMAPLIN 分子名称: CHITINASE B, SULFATE ION 著者 Komander, D, Van Aalten, D.M. 登録日 2001-11-03 公開日 2002-10-31 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Psammaplin A, a Chitinase Inhibitor Isolated from the Fijian Marine Sponge Aplysinella Rhax Bioorg.Med.Chem., 10, 2002
3G0B	Crystal structure of dipeptidyl peptidase IV in complex with TAK-322 分子名称: 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile, 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 Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. 登録日 2009-01-27 公開日 2010-02-16 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
1LQE	CRYSTAL STRUCTURE OF TRYPSIN IN COMPLEX WITH 79. 分子名称: CALCIUM ION, SULFATE ION, TRYPSIN, ... 著者 Schreuder, H.A, Liesum, A. 登録日 2002-05-10 公開日 2003-05-10 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa. J.Med.Chem., 45, 2002
1IDT	STRUCTURAL STUDIES ON A PRODRUG-ACTIVATING SYSTEM-CB1954 AND FMN-DEPENDENT NITROREDUCTASE 分子名称: 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, FLAVIN MONONUCLEOTIDE, MINOR FMN-DEPENDENT NITROREDUCTASE 著者 Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. 登録日 2001-04-05 公開日 2003-09-16 最終更新日 2023-08-09 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form. J.Med.Chem., 46, 2003
3VBX	Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design 分子名称: 6-bromo-4-hydroxy-2H-chromen-2-one, 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 (2.03 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
3VBT	Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design 分子名称: 4-chloro-2-(1H-pyrazol-3-yl)phenol, 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 (2.23 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
3VC4	Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design 分子名称: (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione, IMIDAZOLE, Serine/threonine-protein kinase pim-1 著者 Liu, J. 登録日 2012-01-03 公開日 2012-03-21 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.23 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

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