4WSJ
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![BU of 4wsj by Molmil](/molmil-images/mine/4wsj) | Crystal structure of a bacterial fucodiase in complex with 1-((1R,2R,3R,4R,5R,6R)-2,3,4-trihydroxy-5-methyl-7-azabicyclo[4.1.0]heptan-7-yl)ethan-1-one | Descriptor: | Alpha-L-fucosidase, N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide, SULFATE ION | Authors: | Davies, G.J, Wright, D.W. | Deposit date: | 2014-10-28 | Release date: | 2014-11-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | In vitroandin vivocomparative and competitive activity-based protein profiling of GH29 alpha-l-fucosidases. Chem Sci, 6, 2015
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1Y7N
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![BU of 1y7n by Molmil](/molmil-images/mine/1y7n) | Solution structure of the second PDZ domain of the human neuronal adaptor X11alpha | Descriptor: | Amyloid beta A4 precursor protein-binding family A member 1 | Authors: | Duquesne, A.E, de Ruijter, M, Brouwer, J, Drijfhout, J.W, Nabuurs, S.B, Spronk, C.A.E.M, Vuister, G.W, Ubbink, M, Canters, G.W. | Deposit date: | 2004-12-09 | Release date: | 2005-11-22 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure of the second PDZ domain of the neuronal adaptor X11alpha and its interaction with the C-terminal peptide of the human copper chaperone for superoxide dismutase J.Biomol.Nmr, 32, 2005
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8BRN
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![BU of 8brn by Molmil](/molmil-images/mine/8brn) | Crystal structure of red kidney bean purple acid phosphatase in complex with an alpha-aminonaphthylmethylphosphonic acid inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Feder, D, Hussein, W.M, Guddat, L.W, Schenk, G. | Deposit date: | 2022-11-23 | Release date: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of an alpha-aminonaphthylmethylphosphonic acid inhibitor of purple acid phosphatase using rational structure-based design approaches. Eur.J.Med.Chem., 254, 2023
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7OFU
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![BU of 7ofu by Molmil](/molmil-images/mine/7ofu) | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 3, 4-Dihydroxybenzoic acid, methyl ester | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | Authors: | Srinivasan, V, Ewert, W, Werner, N, Falke, S, Guenther, S, Reinke, P, Sprenger, J, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Wolf, M, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | Deposit date: | 2021-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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8OZA
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![BU of 8oza by Molmil](/molmil-images/mine/8oza) | Human cathepsin L in complex with covalently bound CA-074 methyl ester | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cathepsin L, ... | Authors: | Falke, S, Lieske, J, Guenther, S, Ewert, W, Reinke, P.Y.A, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | Deposit date: | 2023-05-08 | Release date: | 2023-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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7OFS
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![BU of 7ofs by Molmil](/molmil-images/mine/7ofs) | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol | Descriptor: | 4-(2-hydroxyethyl)phenol, CHLORIDE ION, GLYCEROL, ... | Authors: | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Ewert, W, Sprenger, J, Koua, F, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Wolf, M, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | Deposit date: | 2021-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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7OFT
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![BU of 7oft by Molmil](/molmil-images/mine/7oft) | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with p-hydroxybenzaldehyde | Descriptor: | CHLORIDE ION, P-HYDROXYBENZALDEHYDE, POTASSIUM ION, ... | Authors: | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Ewert, W, Sprenger, J, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Wolf, M, Yefanov, O, Gelisio, L, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | Deposit date: | 2021-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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2TPI
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![BU of 2tpi by Molmil](/molmil-images/mine/2tpi) | ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY | Descriptor: | ISOLEUCINE, MERCURY (II) ION, TRYPSIN INHIBITOR, ... | Authors: | Walter, J, Steigemann, W, Singh, T.P, Bartunik, H, Bode, W, Huber, R. | Deposit date: | 1981-10-26 | Release date: | 1982-03-04 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | On the Disordered Activation Domain in Trypsinogen. Chemical Labelling and Low-Temperature Crystallography Acta Crystallogr.,Sect.B, 38, 1982
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6MUV
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![BU of 6muv by Molmil](/molmil-images/mine/6muv) | The structure of the Plasmodium falciparum 20S proteasome in complex with two PA28 activators | Descriptor: | 20S proteasome alpha-1 subunit, 20S proteasome alpha-2 subunit, 20S proteasome alpha-3 subunit, ... | Authors: | Metcalfe, R.D, Xie, S.C, Hanssen, E, Gillett, D.L, Leis, A.P, Tilley, L, Griffin, M.D.W. | Deposit date: | 2018-10-23 | Release date: | 2019-08-07 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | The structure of the PA28-20S proteasome complex from Plasmodium falciparum and implications for proteostasis. Nat Microbiol, 4, 2019
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6XRZ
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![BU of 6xrz by Molmil](/molmil-images/mine/6xrz) | The 28-kDa Frameshift Stimulation Element from the SARS-CoV-2 RNA Genome | Descriptor: | Frameshift Stimulation Element from the SARS-CoV-2 RNA Genome | Authors: | Zhang, K, Zheludev, I, Hagey, R, Wu, M, Haslecker, R, Hou, Y, Kretsch, R, Pintilie, G, Rangan, R, Kladwang, W, Li, S, Pham, E, Souibgui, C, Baric, R, Sheahan, T, Souza, V, Glenn, J, Chiu, W, Das, R. | Deposit date: | 2020-07-14 | Release date: | 2020-08-19 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (6.9 Å) | Cite: | Cryo-electron Microscopy and Exploratory Antisense Targeting of the 28-kDa Frameshift Stimulation Element from the SARS-CoV-2 RNA Genome. Biorxiv, 2020
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8HJT
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![BU of 8hjt by Molmil](/molmil-images/mine/8hjt) | Crystal Structure of Intracellular B30.2 Domain of VpBTN3 and VpBTN2 in Complex with HMBPP | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Butyrophylin 3, ... | Authors: | Yang, Y.Y, Shen, P.P, Li, X, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-11-23 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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5KU3
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![BU of 5ku3 by Molmil](/molmil-images/mine/5ku3) | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | Authors: | Murray, J.M, Huang, W. | Deposit date: | 2016-07-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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1XS2
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![BU of 1xs2 by Molmil](/molmil-images/mine/1xs2) | Structural Basis for Catalytic Racemization and Substrate Specificity of an N-Acylamino Acid Racemase Homologue from Deinococcus radiodurans | Descriptor: | MAGNESIUM ION, N-Acylamino Acid Racemase | Authors: | Wang, W.-C, Chiu, W.-C, Hsu, S.-K, Wu, C.-L, Chen, C.-Y, Liu, J.-S, Hsu, W.-H. | Deposit date: | 2004-10-18 | Release date: | 2004-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for catalytic racemization and substrate specificity of an N-acylamino acid racemase homologue from Deinococcus radiodurans J.Mol.Biol., 342, 2004
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2W3V
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![BU of 2w3v by Molmil](/molmil-images/mine/2w3v) | |
7AAZ
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![BU of 7aaz by Molmil](/molmil-images/mine/7aaz) | Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | Deposit date: | 2020-09-05 | Release date: | 2020-11-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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2VX2
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![BU of 2vx2 by Molmil](/molmil-images/mine/2vx2) | Crystal structure of human enoyl Coenzyme A hydratase domain- containing protein 3 (ECHDC3) | Descriptor: | ENOYL-COA HYDRATASE DOMAIN-CONTAINING PROTEIN 3 | Authors: | Yue, W.W, Guo, K, Kochan, G, Pilka, E, Murray, J.W, Salah, E, Cocking, R, Sun, Z, Roos, A.K, Pike, A.C.W, Filippakopoulos, P, Arrowsmith, C, Wikstrom, M, Edwards, A, Bountra, C, Oppermann, U. | Deposit date: | 2008-06-30 | Release date: | 2008-10-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Human Enoyl Coenzyme a Hydratase Domain-Containing Protein 3 (Echdc3) To be Published
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7ZX1
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![BU of 7zx1 by Molmil](/molmil-images/mine/7zx1) | Crystal structure of Pol theta polymerase domain in complex with compound 22 | Descriptor: | (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide, 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | Deposit date: | 2022-05-19 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.829 Å) | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta. J.Med.Chem., 65, 2022
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8JED
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![BU of 8jed by Molmil](/molmil-images/mine/8jed) | Crystal structure of mRNA cap (guanine-N7) methyltransferase E12 subunit from monkeypox virus and discovery of its inhibitors | Descriptor: | mRNA-capping enzyme regulatory subunit OPG124 | Authors: | Wang, D, Zhao, R, Shu, W, Hu, W, Wang, M, Cao, J, Zhou, X. | Deposit date: | 2023-05-15 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Crystal structure of mRNA cap (guanine-N7) methyltransferase E12 subunit from monkeypox virus and discovery of its inhibitors. Int.J.Biol.Macromol., 253, 2023
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5KNQ
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![BU of 5knq by Molmil](/molmil-images/mine/5knq) | Crystal structure of Mycobacterium tuberculosis hypoxanthine guanine phosphoribosyltransferase in complex with [3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid and pyrophosphate | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | Authors: | Eng, W.S, Rejman, D, Keough, D.T, Guddat, L.W. | Deposit date: | 2016-06-28 | Release date: | 2017-09-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.553 Å) | Cite: | Crystal structure of Mycobacterium tuberculosis hypoxanthine guanine phosphoribosyltransferase in complex with pyrrolidine nucleoside phosphonate To Be Published
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8B8H
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![BU of 8b8h by Molmil](/molmil-images/mine/8b8h) | Structure of DCS-resistant variant D322N of alanine racemase from M. tuberculosis in complex with DCS | Descriptor: | (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium, 1,2-ETHANEDIOL, Alanine racemase, ... | Authors: | de Chiara, C, Prosser, G, Ogrodowicz, R.W, de Carvalho, L.P.S. | Deposit date: | 2022-10-04 | Release date: | 2023-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis . Acs Bio Med Chem Au, 3, 2023
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7A19
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![BU of 7a19 by Molmil](/molmil-images/mine/7a19) | |
5KZN
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![BU of 5kzn by Molmil](/molmil-images/mine/5kzn) | Metabotropic Glutamate Receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Metabotropic glutamate receptor 2 | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | Deposit date: | 2016-07-25 | Release date: | 2016-12-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity. J. Med. Chem., 59, 2016
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7Q4B
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![BU of 7q4b by Molmil](/molmil-images/mine/7q4b) | Type I beta-amyloid 42 Filaments from Human Brain | Descriptor: | Amyloid-beta precursor protein, UNKNOWN ATOM OR ION | Authors: | Yang, Y, Arseni, D, Zhang, W, Huang, M, Lovestam, S.K.A, Schweighauser, M, Kotecha, A, Murzin, A.G, Peak-Chew, S.Y, Macdonald, J, Lavenir, I, Garringer, H.J, Gelpi, E, Newell, K.L, Kovacs, G.G, Vidal, R, Ghetti, B, Falcon, B, Scheres, S.H.W, Goedert, M. | Deposit date: | 2021-10-30 | Release date: | 2021-11-24 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Cryo-EM structures of amyloid-beta 42 filaments from human brains. Science, 375, 2022
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2ATC
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![BU of 2atc by Molmil](/molmil-images/mine/2atc) | CRYSTAL AND MOLECULAR STRUCTURES OF NATIVE AND CTP-LIGANDED ASPARTATE CARBAMOYLTRANSFERASE FROM ESCHERICHIA COLI | Descriptor: | ASPARTATE CARBAMOYLTRANSFERASE, CATALYTIC CHAIN, REGULATORY CHAIN, ... | Authors: | Honzatko, R.B, Crawford, J.L, Monaco, H.L, Ladner, J.E, Edwards, B.F.P, Evans, D.R, Warren, S.G, Wiley, D.C, Ladner, R.C, Lipscomb, W.N. | Deposit date: | 1982-03-24 | Release date: | 1982-12-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal and molecular structures of native and CTP-liganded aspartate carbamoyltransferase from Escherichia coli. J.Mol.Biol., 160, 1982
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1PPB
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![BU of 1ppb by Molmil](/molmil-images/mine/1ppb) | |