7NJ3
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![BU of 7nj3 by Molmil](/molmil-images/mine/7nj3) | 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8196 core | Descriptor: | Nanobody8196 core, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-15 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (4.48 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NK2
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![BU of 7nk2 by Molmil](/molmil-images/mine/7nk2) | 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8202 core | Descriptor: | Nanobody8202, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-17 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (4.84 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NK8
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![BU of 7nk8 by Molmil](/molmil-images/mine/7nk8) | 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8205 core | Descriptor: | Nb8205, Polymerase acidic protein, Polymerase basic protein 2,Polymerase basic protein 2, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-17 | Release date: | 2021-12-01 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (5.34 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NJ4
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![BU of 7nj4 by Molmil](/molmil-images/mine/7nj4) | 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8198 core | Descriptor: | Nb8198 Core, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-16 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (5.84 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NK4
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![BU of 7nk4 by Molmil](/molmil-images/mine/7nk4) | 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8203 core | Descriptor: | Nanobody 8203, Polymerase acidic protein, Polymerase basic protein 2,Polymerase basic protein 2, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-17 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (5.32 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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6F3S
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![BU of 6f3s by Molmil](/molmil-images/mine/6f3s) | The crystal structure of Glycogen Phosphorylase in complex with 10d | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Stamati, E.C.V, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2017-11-28 | Release date: | 2018-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem, 147, 2018
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6XSY
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![BU of 6xsy by Molmil](/molmil-images/mine/6xsy) | The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine (KOU) at the beta-site | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ... | Authors: | Hilario, E, Mueller, L.J, Dunn, M.F. | Deposit date: | 2020-07-16 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine (KOU) at the beta-site. To be Published
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6UVP
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![BU of 6uvp by Molmil](/molmil-images/mine/6uvp) | BACE-1 in complex with compound #3 | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
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6UX8
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![BU of 6ux8 by Molmil](/molmil-images/mine/6ux8) | |
7NGY
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![BU of 7ngy by Molmil](/molmil-images/mine/7ngy) | |
6PJI
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![BU of 6pji by Molmil](/molmil-images/mine/6pji) | HIV-1 Protease NL4-3 WT in Complex with LR3-43 | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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7NBU
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![BU of 7nbu by Molmil](/molmil-images/mine/7nbu) | Structure of the HigB1 toxin mutant K95A from Mycobacterium tuberculosis (Rv1955) and its target, the cspA mRNA, on the E. coli Ribosome. | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Giudice, E, Mansour, M, Chat, S, D'Urso, G, Gillet, R, Genevaux, P. | Deposit date: | 2021-01-27 | Release date: | 2022-03-02 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.11 Å) | Cite: | Substrate recognition and cryo-EM structure of the ribosome-bound TAC toxin of Mycobacterium tuberculosis. Nat Commun, 13, 2022
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6UVY
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![BU of 6uvy by Molmil](/molmil-images/mine/6uvy) | BACE-1 in complex with compound #18 | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
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6N0O
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![BU of 6n0o by Molmil](/molmil-images/mine/6n0o) | Crystal structure of Tdp1 catalytic domain in complex with compound XZ523 | Descriptor: | 1,2-ETHANEDIOL, 4-nitrobenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-11-07 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.943 Å) | Cite: | Crystal structure of Tdp1 catalytic domain To Be Published
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6P7G
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![BU of 6p7g by Molmil](/molmil-images/mine/6p7g) | The co-crystal structure of BRAF(V600E) with PHI1 | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Agianian, B, Gavathiotis, E. | Deposit date: | 2019-06-05 | Release date: | 2020-09-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Inhibitors of BRAF dimers using an allosteric site. Nat Commun, 11, 2020
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6PJK
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![BU of 6pjk by Molmil](/molmil-images/mine/6pjk) | HIV-1 Protease NL4-3 WT in Complex with LR3-29 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6MYZ
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![BU of 6myz by Molmil](/molmil-images/mine/6myz) | Crystal structure of Tdp1 catalytic domain in complex with compound XZ520 | Descriptor: | 1,2-ETHANEDIOL, 4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-11-02 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.661 Å) | Cite: | Structure of Tdp1 catalytic domain in complex with compound XZ520 To Be Published
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6UVV
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![BU of 6uvv by Molmil](/molmil-images/mine/6uvv) | BACE-1 in complex with compound #17 | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
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5MF4
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![BU of 5mf4 by Molmil](/molmil-images/mine/5mf4) | Tubulin-Dictyostatin complex | Descriptor: | (3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Trigili, C, Barasoain, I, Sanchez-Murcia, P.A, Bargsten, K, Redondo-Horcajo, M, Nogales, A, Gardner, N.M, Meyer, A, Naylor, G.J, Gomez-Rubio, E, Gago, F, Steinmetz, M.O, Paterson, I, Prota, A.E, Diaz, J.F. | Deposit date: | 2016-11-17 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Determinants of the Dictyostatin Chemotype for Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells. ACS Omega, 1, 2016
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7ANM
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![BU of 7anm by Molmil](/molmil-images/mine/7anm) | Nudaurelia capensis omega virus capsid: virus-like particles expressed in Nicotiana benthamiana | Descriptor: | p70 | Authors: | Castells-Graells, R, Ribeiro, J.R.S, Domitrovic, T, Hesketh, E.L, Scarff, C.A, Johnson, J.E, Ranson, N.A, Lawson, D.M, Lomonossoff, G.P. | Deposit date: | 2020-10-12 | Release date: | 2021-08-25 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.72 Å) | Cite: | Plant-expressed virus-like particles reveal the intricate maturation process of a eukaryotic virus. Commun Biol, 4, 2021
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6N19
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![BU of 6n19 by Molmil](/molmil-images/mine/6n19) | Crystal structure of Tdp1 catalytic domain in complex with compound XZ578 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-11-08 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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7ATA
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![BU of 7ata by Molmil](/molmil-images/mine/7ata) | Nudaurelia capensis omega virus procapsid: virus-like particles expressed in Nicotiana benthamiana | Descriptor: | p70 | Authors: | Castells-Graells, R, Ribeiro, J.R.S, Domitrovic, T, Hesketh, E.L, Scarff, C.A, Johnson, J.E, Ranson, N.A, Lawson, D.M, Lomonossoff, G.P. | Deposit date: | 2020-10-29 | Release date: | 2021-08-25 | Method: | ELECTRON MICROSCOPY (6.63 Å) | Cite: | Plant-expressed virus-like particles reveal the intricate maturation process of a eukaryotic virus. Commun Biol, 4, 2021
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6UTO
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![BU of 6uto by Molmil](/molmil-images/mine/6uto) | Native E. coli Glyceraldehyde 3-phosphate dehydrogenase | Descriptor: | ACETATE ION, Glyceraldehyde-3-phosphate dehydrogenase, SN-GLYCEROL-3-PHOSPHATE, ... | Authors: | Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. | Deposit date: | 2019-10-29 | Release date: | 2019-12-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion Crystals, 9, 2019
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6N9J
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![BU of 6n9j by Molmil](/molmil-images/mine/6n9j) | |
6UWR
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![BU of 6uwr by Molmil](/molmil-images/mine/6uwr) | |