6YUM
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![BU of 6yum by Molmil](/molmil-images/mine/6yum) | CK2 alpha bound to unclosed Macrocycle | Descriptor: | 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-27 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem., 208, 2020
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4YIK
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![BU of 4yik by Molmil](/molmil-images/mine/4yik) | Crystal structure of human cytosolic 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PVU | Descriptor: | 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'(3')-deoxyribonucleotidase, ... | Authors: | Pachl, P, Rezacova, P, Brynda, J. | Deposit date: | 2015-03-02 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.483 Å) | Cite: | Structure-based design of a bisphosphonate 5'(3')-deoxyribonucleotidase inhibitor Medchemcomm, 6, 2015
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1N95
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![BU of 1n95 by Molmil](/molmil-images/mine/1n95) | Aryl Tetrahydrophyridine Inhbitors of Farnesyltranferase: Glycine, Phenylalanine and Histidine Derivatives | Descriptor: | 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ... | Authors: | Gwaltney II, S.L, O'Conner, S.J, Nelson, L.T, Sullivan, G.M, Imade, H, Wang, W, Hasvold, L, Li, Q, Cohen, J, Gu, W.Z. | Deposit date: | 2002-11-22 | Release date: | 2003-01-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives. Bioorg.Med.Chem.Lett., 13, 2003
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7ER3
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![BU of 7er3 by Molmil](/molmil-images/mine/7er3) | Crystal structure of beta-lactoglobulin complexed with chloroquine | Descriptor: | (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine, Major allergen beta-lactoglobulin | Authors: | Yao, Q, Ma, J, Xing, Y, Zang, J. | Deposit date: | 2021-05-05 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.598 Å) | Cite: | Binding of Chloroquine to Whey Protein Relieves Its Cytotoxicity while Enhancing Its Uptake by Cells. J.Agric.Food Chem., 69, 2021
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6Z30
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![BU of 6z30 by Molmil](/molmil-images/mine/6z30) | Human cation-independent mannose 6-phosphate/ IGF2 receptor domains 9-10 | Descriptor: | Cation-independent mannose-6-phosphate receptor, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Bochel, A.J, Williams, C, Crump, M.P. | Deposit date: | 2020-05-19 | Release date: | 2020-08-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of the Human Cation-Independent Mannose 6-Phosphate/IGF2 Receptor Domains 7-11 Uncovers the Mannose 6-Phosphate Binding Site of Domain 9. Structure, 28, 2020
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2W88
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![BU of 2w88 by Molmil](/molmil-images/mine/2w88) | |
8AED
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![BU of 8aed by Molmil](/molmil-images/mine/8aed) | |
6ZIO
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4X7I
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![BU of 4x7i by Molmil](/molmil-images/mine/4x7i) | Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | Descriptor: | Beta-secretase 1, GLYCEROL, N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | Authors: | Timm, D.E. | Deposit date: | 2014-12-09 | Release date: | 2014-12-24 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A beta Pharmacodynamic Responses in Mice, Dogs, and Humans. J.Neurosci., 35, 2015
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7BIJ
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![BU of 7bij by Molmil](/molmil-images/mine/7bij) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 | Descriptor: | (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-01-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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1OFF
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![BU of 1off by Molmil](/molmil-images/mine/1off) | |
4X1U
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1OFD
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![BU of 1ofd by Molmil](/molmil-images/mine/1ofd) | |
6Z9H
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![BU of 6z9h by Molmil](/molmil-images/mine/6z9h) | Escherichia coli D-2-deoxyribose-5-phosphate aldolase - C47V/G204A/S239D mutant | Descriptor: | 1,2-ETHANEDIOL, Deoxyribose-phosphate aldolase, FORMIC ACID, ... | Authors: | Paakkonen, J, Hakulinen, N, Rouvinen, J. | Deposit date: | 2020-06-04 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Substrate specificity of 2-deoxy-D-ribose 5-phosphate aldolase (DERA) assessed by different protein engineering and machine learning methods. Appl.Microbiol.Biotechnol., 104, 2020
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6Z1V
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![BU of 6z1v by Molmil](/molmil-images/mine/6z1v) | Structure of the EC2 domain of CD9 in complex with nanobody 4E8 | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CD9 antigen, ... | Authors: | Oosterheert, W, Pearce, N.M, Gros, P. | Deposit date: | 2020-05-14 | Release date: | 2020-09-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F. Life Sci Alliance, 3, 2020
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6Z20
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![BU of 6z20 by Molmil](/molmil-images/mine/6z20) | Structure of the EC2 domain of CD9 in complex with nanobody 4C8 | Descriptor: | CD9 antigen, CHLORIDE ION, GLYCEROL, ... | Authors: | Oosterheert, W, Manshande, J, Pearce, N.M, Lutz, M, Gros, P. | Deposit date: | 2020-05-14 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F. Life Sci Alliance, 3, 2020
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6ZCV
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6Z31
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5TUK
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![BU of 5tuk by Molmil](/molmil-images/mine/5tuk) | Crystal structure of tetracycline destructase Tet(51) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Tetracycline destructase Tet(51) | Authors: | Park, J, Tolia, N.H. | Deposit date: | 2016-11-06 | Release date: | 2017-05-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Plasticity, dynamics, and inhibition of emerging tetracycline resistance enzymes. Nat. Chem. Biol., 13, 2017
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6ZJB
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![BU of 6zjb by Molmil](/molmil-images/mine/6zjb) | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Gp5A | Descriptor: | GTP:AMP phosphotransferase AK3, mitochondrial, MAGNESIUM ION, ... | Authors: | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | Deposit date: | 2020-06-28 | Release date: | 2020-09-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.822 Å) | Cite: | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3. Biochemistry, 59, 2020
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6Z7Z
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4WPE
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![BU of 4wpe by Molmil](/molmil-images/mine/4wpe) | Crystal Structure of Hof1p F-BAR domain | Descriptor: | Cytokinesis protein 2 | Authors: | Lemmon, M.A, Moravcevic, K. | Deposit date: | 2014-10-17 | Release date: | 2014-12-24 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Comparison of Saccharomyces cerevisiae F-BAR Domain Structures Reveals a Conserved Inositol Phosphate Binding Site. Structure, 23, 2015
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6Z7W
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![BU of 6z7w by Molmil](/molmil-images/mine/6z7w) | Human insulin in complex with the analytical antibody HUI-018 Fab | Descriptor: | HUI-018 Fab Heavy Chain, Insulin, MAb 6H10 light chain | Authors: | Johansson, E. | Deposit date: | 2020-06-02 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Insulin binding to the analytical antibody sandwich pair OXI-005 and HUI-018: Epitope mapping and binding properties. Protein Sci., 30, 2021
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4WX1
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2X52
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![BU of 2x52 by Molmil](/molmil-images/mine/2x52) | CRYSTAL STRUCTURE OF WHEAT GERM AGGLUTININ ISOLECTIN 3 IN COMPLEX WITH A SYNTHETIC DIVALENT CARBOHYDRATE LIGAND | Descriptor: | AGGLUTININ ISOLECTIN 3, BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBONYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE, GLYCEROL | Authors: | Schwefel, D, Maierhofer, C, Wittmann, V, Diederichs, K, Welte, W. | Deposit date: | 2010-02-05 | Release date: | 2010-02-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Basis of Multivalent Binding to Wheat Germ Agglutinin. J.Am.Chem.Soc., 132, 2010
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