PDB: 160395 resultsInfo pagesStatus searchChemie searchBIRD

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4ANL	Structure of G1269A Mutant Anaplastic Lymphoma Kinase Descriptor: ALK TYROSINE KINASE RECEPTOR Authors: McTigue, M, Deng, Y, Liu, W, Brooun, A. Deposit date: 2012-03-20 Release date: 2013-03-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.7 Å) Cite: 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 Descriptor: ACE-PTR-02K-ASN-PRA, CALCIUM ION, CHLORIDE ION, ... Authors: Martin, S.F, Clements, J.H. Deposit date: 2020-04-20 Release date: 2020-09-02 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.8 Å) Cite: 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 Descriptor: Lysine-specific demethylase 5A, NICKEL (II) ION, Unknown Peptide, ... Authors: Kiefer, J.R, Vinogradova, M.V. Deposit date: 2016-05-20 Release date: 2016-08-10 Last modified: 2016-09-07 Method: X-RAY DIFFRACTION (3.179 Å) Cite: 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 Descriptor: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... Authors: Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. Deposit date: 2015-02-12 Release date: 2015-04-01 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.6 Å) Cite: 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 Descriptor: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CALCIUM ION, ... Authors: Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. Deposit date: 2015-02-13 Release date: 2015-04-01 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.9 Å) Cite: 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 Descriptor: METHIONINE, Methionine aminopeptidase 2, TERTIARY-BUTYL ALCOHOL, ... Authors: Nonato, M.C, Widom, J, Clardy, J. Deposit date: 2002-01-04 Release date: 2003-12-09 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.9 Å) Cite: 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 Descriptor: 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 Authors: McTigue, M, Deng, Y, Liu, W, Brooun, A. Deposit date: 2012-03-21 Release date: 2013-03-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.76 Å) Cite: 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 Descriptor: 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, ... Authors: 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. Deposit date: 2009-01-27 Release date: 2010-02-16 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.45 Å) Cite: 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 Descriptor: 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10 Authors: Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. Deposit date: 2022-04-07 Release date: 2022-10-05 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.51 Å) Cite: 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 Descriptor: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 Authors: Murray, J.M. Deposit date: 2012-03-15 Release date: 2012-05-30 Last modified: 2012-07-11 Method: X-RAY DIFFRACTION (1.948 Å) Cite: 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 Descriptor: 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, ... Authors: 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. Deposit date: 2009-01-27 Release date: 2010-02-16 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.39 Å) Cite: Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
4AFE	Nek2 bound to hybrid compound 21 Descriptor: 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 Authors: Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R. Deposit date: 2012-01-19 Release date: 2012-04-25 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.597 Å) Cite: 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 Descriptor: ACETATE ION, CHLORIDE ION, GLYCEROL, ... Authors: Su, H.P. Deposit date: 2014-05-22 Release date: 2014-06-18 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2 Å) Cite: 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 Descriptor: ACETATE ION, CHLORIDE ION, High affinity nerve growth factor receptor, ... Authors: Su, H.P. Deposit date: 2014-05-22 Release date: 2014-06-18 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.1 Å) Cite: 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 Descriptor: 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, ... Authors: 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. Deposit date: 2009-01-27 Release date: 2010-02-16 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.69 Å) Cite: 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 Descriptor: Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... Authors: Borbulevych, O.Y, Baker, B.M. Deposit date: 2010-07-23 Release date: 2010-12-08 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.85 Å) Cite: 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 Descriptor: Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... Authors: Borbulevych, O.Y, Baker, B.M. Deposit date: 2010-07-23 Release date: 2010-12-08 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: 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 Descriptor: 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 Authors: Mas-Droux, C, Bayliss, R. Deposit date: 2011-10-20 Release date: 2012-04-25 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.4 Å) Cite: 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 Descriptor: CHITINASE B, SULFATE ION Authors: Komander, D, Van Aalten, D.M. Deposit date: 2001-11-03 Release date: 2002-10-31 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.85 Å) Cite: 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 Descriptor: 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, ... Authors: 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. Deposit date: 2009-01-27 Release date: 2010-02-16 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (2.25 Å) Cite: 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. Descriptor: CALCIUM ION, SULFATE ION, TRYPSIN, ... Authors: Schreuder, H.A, Liesum, A. Deposit date: 2002-05-10 Release date: 2003-05-10 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (2.2 Å) Cite: 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 Descriptor: 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, FLAVIN MONONUCLEOTIDE, MINOR FMN-DEPENDENT NITROREDUCTASE Authors: Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. Deposit date: 2001-04-05 Release date: 2003-09-16 Last modified: 2023-08-09 Method: X-RAY DIFFRACTION (2 Å) Cite: 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 Descriptor: 6-bromo-4-hydroxy-2H-chromen-2-one, Serine/threonine-protein kinase pim-1 Authors: Liu, J. Deposit date: 2012-01-02 Release date: 2012-03-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.03 Å) Cite: 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 Descriptor: 4-chloro-2-(1H-pyrazol-3-yl)phenol, Serine/threonine-protein kinase pim-1 Authors: Liu, J. Deposit date: 2012-01-02 Release date: 2012-03-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.23 Å) Cite: 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 Descriptor: (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione, IMIDAZOLE, Serine/threonine-protein kinase pim-1 Authors: Liu, J. Deposit date: 2012-01-03 Release date: 2012-03-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.23 Å) Cite: Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design. J.Med.Chem., 55, 2012

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