PDB: 37044 resultsInfo pagesStatus searchChemie searchBIRD

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6ALI	Solution NMR structure of a putative thioredoxin (ECH_0218) in the oxidized state from Ehrlichia chaffeensis, the etiological agent responsible for human monocytic ehrlichiosis. Seattle Structural Genomics Center for Infectious Disease target EhchA.00546.a Descriptor: Thioredoxin Authors: Buchko, G.W, Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2017-08-08 Release date: 2017-09-06 Last modified: 2023-06-14 Method: SOLUTION NMR Cite: Solution NMR structures of oxidized and reduced Ehrlichia chaffeensis thioredoxin: NMR-invisible structure owing to backbone dynamics. Acta Crystallogr F Struct Biol Commun, 74, 2018
7UAZ	Crystal structure of human CYP3A4 with the caged inhibitor Descriptor: (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE Authors: Sevrioukova, I.F. Deposit date: 2022-03-14 Release date: 2022-08-31 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.65 Å) Cite: Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg.Chem., 61, 2022
6L3T	Human Cx31.3/GJC3 connexin hemichannel in the absence of calcium Descriptor: Gap junction gamma-3 protein, Lauryl Maltose Neopentyl Glycol Authors: Lee, H.J, Jeong, H, Ryu, B, Hyun, J, Woo, J.S. Deposit date: 2019-10-15 Release date: 2020-09-09 Last modified: 2020-10-14 Method: ELECTRON MICROSCOPY (2.34 Å) Cite: Cryo-EM structure of human Cx31.3/GJC3 connexin hemichannel. Sci Adv, 6, 2020
7UAY	Crystal structure of human CYP3A4 with the caged inhibitor Descriptor: (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE Authors: Sevrioukova, I.F. Deposit date: 2022-03-14 Release date: 2022-08-31 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.78 Å) Cite: Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg.Chem., 61, 2022
5K2P	Crystal structure of lysozyme Descriptor: Lysozyme C Authors: Ko, S, Choe, J. Deposit date: 2016-05-19 Release date: 2017-05-31 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.24 Å) Cite: Crystal structure of lysozyme To Be Published
6KUY	Crystal structure of the alpha2A adrenergic receptor in complex with a partial agonist Descriptor: (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole, Alpha2A adrenergic receptor, DI(HYDROXYETHYL)ETHER Authors: Qu, L, Zhou, Q.T, Wu, D, Zhao, S.W. Deposit date: 2019-09-02 Release date: 2019-12-04 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (3.2 Å) Cite: Crystal structures of the alpha2A adrenergic receptor in complex with a partial agonist To Be Published
6ABN	Crystal Structure of HEWL at pH 8.6 Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... Authors: Seyedarabi, A, Seraj, Z. Deposit date: 2018-07-22 Release date: 2019-07-24 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.17 Å) Cite: The aroma of TEMED as an activation and stabilizing signal for the antibacterial enzyme HEWL. Plos One, 15, 2020
7UP4	Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) Descriptor: (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 Authors: Yano, J.K, Abendroth, J, Hall, A. Deposit date: 2022-04-14 Release date: 2022-07-06 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (3 Å) Cite: Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
7UP6	Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) Descriptor: (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 Authors: Yano, J.K, Abendroth, J, Hall, A. Deposit date: 2022-04-14 Release date: 2022-08-31 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
7UP8	Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 27 (co-crystal) Descriptor: (5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 Authors: Yano, J.K, Abendroth, J, Hall, A. Deposit date: 2022-04-14 Release date: 2022-07-06 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
6L9O	Crystal structure of FABP7 apo Descriptor: Fatty acid-binding protein, brain Authors: Wei, P.C, Yin, L. Deposit date: 2019-11-10 Release date: 2020-11-11 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.42 Å) Cite: Crystal structure of FABP7 apo To Be Published
8DW1	Crystal structure of a host-guest complex with 5'-CTTAGTTATAACTAAG-3' Descriptor: DNA (5'-D(*CP*TP*TP*AP*GP*TP*TP*A)-3'), DNA (5'-D(P*TP*AP*AP*CP*TP*AP*AP*G)-3'), reverse transcriptase Authors: Georgiadis, M.M. Deposit date: 2022-07-30 Release date: 2023-01-11 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.849 Å) Cite: Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites. Bioorg.Med.Chem., 77, 2023
6ACR	Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 Descriptor: Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION Authors: Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. Deposit date: 2018-07-27 Release date: 2019-03-20 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.01 Å) Cite: Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H). Chem. Pharm. Bull., 67, 2019
7UP5	Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) Descriptor: (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 Authors: Yano, J.K, Edwards, T.E, Hall, A. Deposit date: 2022-04-14 Release date: 2022-07-06 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
5KBQ	Pak1 in complex with bis-anilino pyrimidine inhibitor Descriptor: Serine/threonine-protein kinase PAK 1, [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol Authors: Ferguson, A. Deposit date: 2016-06-03 Release date: 2016-09-28 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.58 Å) Cite: Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett, 7, 2016
8DWB	Neuraminidase from influenza virus A/Moscow/10/1999(H3N2) in complex with sialic acid Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, N-acetyl-alpha-neuraminic acid, ... Authors: Lei, R, Hernandez Garcia, A. Deposit date: 2022-08-01 Release date: 2022-12-21 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.602 Å) Cite: Mutational fitness landscape of human influenza H3N2 neuraminidase. Cell Rep, 42, 2023
6AHL	Crystal Structure of HEWL in complex with Cinnamaldehyde (in the aroma form) after 5 hours under fibrillation conditions Descriptor: 4-CARBOXYCINNAMIC ACID, ACETATE ION, CHLORIDE ION, ... Authors: Seraj, Z, Seyedarabi, A. Deposit date: 2018-08-19 Release date: 2019-08-28 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Cinnamaldehyde and Phenyl Ethyl Alcohol promote the entrapment of intermediate species of HEWL, as revealed by structural, kinetics and thermal stability studies. Sci Rep, 9, 2019
6LAU	the wildtype SAM-VI riboswitch bound to SAH Descriptor: CESIUM ION, GUANOSINE-5'-TRIPHOSPHATE, RNA (54-MER), ... Authors: Ren, A, Sun, A. Deposit date: 2019-11-13 Release date: 2020-01-01 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (3.109 Å) Cite: SAM-VI riboswitch structure and signature for ligand discrimination. Nat Commun, 10, 2019
6KZT	Crystal structure of cytochrome P450mel 107F1 with biaryl coupling reactivity Descriptor: Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE Authors: Hou, X.D, Rao, Y.J, Icyishaka, P, Li, C.X, Lou, J.L. Deposit date: 2019-09-25 Release date: 2020-09-23 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (3.5 Å) Cite: Crystallization and X-ray analysis of cytochrome P450mel 107F1 with biaryl coupling reactivity To Be Published
6AHS	Mouse Kallikrein 7 in complex with imidazolinylindole derivative Descriptor: 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... Authors: Sugawara, H. Deposit date: 2018-08-20 Release date: 2019-01-02 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors. Bioorg. Med. Chem. Lett., 29, 2019
8DWM	Host-guest complex of bleomycin A2 fully bound to CTTAGTTATAACTAAG Descriptor: BLEOMYCIN A2, COBALT (III) ION, DNA (5'-D(*CP*TP*TP*AP*GP*TP*TP*A)-3'), ... Authors: Georgiadis, M.M. Deposit date: 2022-08-01 Release date: 2023-01-11 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.99 Å) Cite: Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites. Bioorg.Med.Chem., 77, 2023
6L12	Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives Descriptor: 4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine, Serine/threonine-protein kinase pim-1 Authors: Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. Deposit date: 2019-09-27 Release date: 2020-05-27 Last modified: 2020-07-08 Method: X-RAY DIFFRACTION (1.87 Å) Cite: Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model., 60, 2020
7MSJ	The crystal structure of mouse HVEM Descriptor: SULFATE ION, Tumor necrosis factor receptor superfamily member 14 Authors: Liu, W, Ramagopal, U, Garrett-Thompson, S.C, Fedorov, E, Bonanno, J.B, Almo, S.C. Deposit date: 2021-05-11 Release date: 2021-10-27 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.1 Å) Cite: HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160. J.Exp.Med., 218, 2021
5KE9	mouse Klf4 E446P ZnF1-3 and TpG/CpA sequence DNA complex structure Descriptor: DNA (5'-D(*GP*AP*GP*GP*TP*GP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*CP*AP*CP*CP*TP*C)-3'), Krueppel-like factor 4, ... Authors: Hashimoto, H, Cheng, X. Deposit date: 2016-06-09 Release date: 2016-09-14 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.336 Å) Cite: Distinctive Klf4 mutants determine preference for DNA methylation status. Nucleic Acids Res., 44, 2016
6AG2	uPA-HMA Descriptor: 3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide, SULFATE ION, Urokinase-type plasminogen activator Authors: Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M. Deposit date: 2018-08-09 Release date: 2019-09-18 Method: X-RAY DIFFRACTION (1.77 Å) Cite: uPA-HMA To Be Published

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