PDB: 37044 resultsInfo pagesStatus searchChemie searchBIRD

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7RT5	Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound Descriptor: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... Authors: Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. Deposit date: 2021-08-12 Release date: 2021-12-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.29 Å) Cite: Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
5TE0	Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 Descriptor: AP2-associated protein kinase 1, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... Authors: Counago, R.M, Elkins, J.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) Deposit date: 2016-09-20 Release date: 2016-11-02 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 To Be Published
4O0X	Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors Descriptor: 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol, Serine/threonine-protein kinase PAK 4 Authors: Rouge, L, Tam, C, Wang, W. Deposit date: 2013-12-14 Release date: 2014-02-12 Last modified: 2014-11-05 Method: X-RAY DIFFRACTION (2.483 Å) Cite: Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors. J.Med.Chem., 57, 2014
8WF4	The Crystal Structure of RSK1 from Biortus. Descriptor: 1,2-ETHANEDIOL, Ribosomal protein S6 kinase alpha-1 Authors: Wang, F, Cheng, W, Lv, Z, Qi, J, Li, J. Deposit date: 2023-09-19 Release date: 2023-11-22 Method: X-RAY DIFFRACTION (2.65 Å) Cite: The Crystal Structure of RSK1 from Biortus. To Be Published
5T8O	Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3 Descriptor: 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION Authors: Smith, M.A, McEwan, P, Hymowitz, S.G. Deposit date: 2016-09-08 Release date: 2017-01-11 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.41 Å) Cite: Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K). J. Med. Chem., 60, 2017
6RUK	Cu-substituted alpha-Keggin bound to Proteinase K solved by MR Descriptor: Cu-substituted alpha-Keggin, Proteinase K, SULFATE ION Authors: Breibeck, J, Bijelic, A, Rompel, A. Deposit date: 2019-05-28 Release date: 2019-09-18 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Transition metal-substituted Keggin polyoxotungstates enabling covalent attachment to proteinase K upon co-crystallization. Chem.Commun.(Camb.), 55, 2019
6FLO	Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei at 2.1 Angstrom resolution Descriptor: GLYCEROL, INOSINE, Protein kinase A regulatory subunit Authors: Volpato Santos, Y, Lorentzen, E, Basquin, J, Boshart, M. Deposit date: 2018-01-26 Release date: 2019-08-14 Last modified: 2024-04-10 Method: X-RAY DIFFRACTION (2.13868666 Å) Cite: Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife, 12, 2024
7RY5	Cellular Retinoic Acid Binding Protein II with Bound Inhibitor 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid Descriptor: 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid, Cellular retinoic acid-binding protein 2 Authors: Kimmel, B.R, Mrksich, M. Deposit date: 2021-08-24 Release date: 2021-12-15 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2 Å) Cite: Development of an Enzyme-Inhibitor Reaction Using Cellular Retinoic Acid Binding Protein II for One-Pot Megamolecule Assembly. Chemistry, 27, 2021
5TE9	Crystal structure of a response regulator receiver protein from Burkholderia phymatum Descriptor: Response regulator receiver protein Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2016-09-20 Release date: 2016-10-05 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.401 Å) Cite: Crystal structure of a response regulator receiver protein from Burkholderia phymatum To Be Published
8WFF	The Crystal Structure of LYN from Biortus. Descriptor: CHLORIDE ION, CITRATE ANION, Tyrosine-protein kinase Lyn Authors: Wang, F, Cheng, W, Yuan, Z, Qi, J, Lu, Y. Deposit date: 2023-09-19 Release date: 2023-11-22 Method: X-RAY DIFFRACTION (1.3 Å) Cite: The Crystal Structure of LYN from Biortus. To Be Published
6RUW	Zn-substituted alpha-Keggin bound to Proteinase K solved by MR Descriptor: Proteinase K, SULFATE ION, Zn-substituted alpha-Keggin Authors: Breibeck, J, Bijelic, A, Rompel, A. Deposit date: 2019-05-29 Release date: 2019-09-18 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Transition metal-substituted Keggin polyoxotungstates enabling covalent attachment to proteinase K upon co-crystallization. Chem.Commun.(Camb.), 55, 2019
7RT3	Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound Descriptor: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... Authors: Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. Deposit date: 2021-08-12 Release date: 2021-12-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.56 Å) Cite: Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
7RT1	Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound Descriptor: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... Authors: Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. Deposit date: 2021-08-12 Release date: 2021-12-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.27 Å) Cite: Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
4ZFP	A new crystal structure for the adduct formed in the reaction between AuSac2, a cytotoxic homoleptic gold(I) compound with the saccharinate ligand, and the model protein hen egg white lysozyme Descriptor: 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... Authors: Merlino, A. Deposit date: 2015-04-21 Release date: 2015-06-24 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Structural evidences for a secondary gold binding site in the hydrophobic box of lysozyme. Biometals, 28, 2015
6S4J	Crystal structure of zinc free A14E, B25H, B29K(N(eps)-[2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]), desB27, desB30 human insulin Descriptor: IMIDAZOLE, Insulin, KUT [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl] Authors: Johansson, E. Deposit date: 2019-06-28 Release date: 2020-07-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Molecular engineering of safe and efficacious oral basal insulin. Nat Commun, 11, 2020
4O35	Crystal structure of carbomonoxy murine neuroglobin mutant F106W Descriptor: 1,4-DIETHYLENE DIOXIDE, CARBON MONOXIDE, Neuroglobin, ... Authors: Avella, G, Savino, C, Vallone, B. Deposit date: 2013-12-18 Release date: 2014-06-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Engineering the internal cavity of neuroglobin demonstrates the role of the haem-sliding mechanism. Acta Crystallogr.,Sect.D, 70, 2014
7RT2	Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound Descriptor: 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... Authors: Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. Deposit date: 2021-08-12 Release date: 2021-12-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.59 Å) Cite: Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
7RT4	KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) Descriptor: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... Authors: Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. Deposit date: 2021-08-12 Release date: 2021-12-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
6FYR	X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/Cpd-2 AT 1.42A Descriptor: 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK3 Authors: Kallen, J. Deposit date: 2018-03-12 Release date: 2018-07-18 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.42 Å) Cite: X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome. ChemMedChem, 13, 2018
4ZHG	Siderocalin-mediated recognition and cellular uptake of actinides Descriptor: AMERICIUM ION, CHLORIDE ION, GLYCEROL, ... Authors: Allred, B.E, Rupert, P.B, Gauny, S.S, An, D.D, Ralston, C.Y, Sturzbecher-Hoehne, M, Strong, R.K, Abergel, R.J. Deposit date: 2015-04-24 Release date: 2015-08-05 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides. Proc.Natl.Acad.Sci.USA, 112, 2015
6S7N	Crystal structure of orthorhombic lysozyme grown at pH 5.5 with a 26% of solvent content Descriptor: Lysozyme C, SULFATE ION Authors: Camara-Artigas, A, Plaza-Garrido, M, Salinas-Garcia, M.C. Deposit date: 2019-07-05 Release date: 2019-11-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Major conformational changes in the structure of lysozyme obtained from a crystal with a very low solvent content. Acta Crystallogr.,Sect.F, 75, 2019
4ZIP	HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand) Descriptor: CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ... Authors: Wang, Y.-F, Agniswamy, J, Weber, I.T. Deposit date: 2015-04-28 Release date: 2015-07-15 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.11 Å) Cite: Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands. Bioorg.Med.Chem.Lett., 25, 2015
5TBE	Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 Descriptor: Mitogen-activated protein kinase 14, ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide Authors: Buehrmann, M, Rauh, D. Deposit date: 2016-09-12 Release date: 2017-04-19 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.44 Å) Cite: Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine. Angew. Chem. Int. Ed. Engl., 56, 2017
8WKH	Crystal structure of group 13 allergen from Blomia tropicalis Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Fatty acid-binding protein Authors: Zhu, K.L, Gong, Y, Cui, Y.B. Deposit date: 2023-09-27 Release date: 2023-11-22 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2 Å) Cite: Immunobiological properties and structure analysis of group 13 allergen from Blomia tropicalis and its IgE-mediated cross-reactivity. Int.J.Biol.Macromol., 254, 2023
6S1J	Crystal Structure of DYRK1A with small molecule inhibitor Descriptor: 1,2-ETHANEDIOL, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, DIMETHYL SULFOXIDE, ... Authors: Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. Deposit date: 2019-06-18 Release date: 2019-06-26 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.408 Å) Cite: Kinase Scaffold Repurposing in the Public Domain To be published

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