7N7Y
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![BU of 7n7y by Molmil](/molmil-images/mine/7n7y) | Crystal Structure of SARS-CoV-2 NendoU in complex with Z18197050 | Descriptor: | Uridylate-specific endoribonuclease, methyl 4-sulfamoylbenzoate | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | Deposit date: | 2021-06-11 | Release date: | 2021-09-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 51, 2023
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5AD3
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![BU of 5ad3 by Molmil](/molmil-images/mine/5ad3) | Bivalent binding to BET bromodomains | Descriptor: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
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9BKT
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![BU of 9bkt by Molmil](/molmil-images/mine/9bkt) | |
8W72
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![BU of 8w72 by Molmil](/molmil-images/mine/8w72) | |
8VA2
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![BU of 8va2 by Molmil](/molmil-images/mine/8va2) | |
9ATH
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![BU of 9ath by Molmil](/molmil-images/mine/9ath) | Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 2024
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5ADQ
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![BU of 5adq by Molmil](/molmil-images/mine/5adq) | Crystal structure of human tankyrase 2 in complex with JW55 | Descriptor: | BICARBONATE ION, GLYCEROL, N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)furan-2-carboxamide, ... | Authors: | Haikarainen, T, Lehtio, L. | Deposit date: | 2015-08-24 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Development and Structural Analysis of Adenosine Site Binding Tankyrase Inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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9ATT
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![BU of 9att by Molmil](/molmil-images/mine/9att) | Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-27 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 2024
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5ALI
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![BU of 5ali by Molmil](/molmil-images/mine/5ali) | ligand complex structure of soluble epoxide hydrolase | Descriptor: | 1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea, BIFUNCTIONAL EPOXIDE HYDROLASE 2, DI(HYDROXYETHYL)ETHER, ... | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | Deposit date: | 2015-03-08 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery. Drug Discov Today, 20, 2015
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8V8E
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![BU of 8v8e by Molmil](/molmil-images/mine/8v8e) | Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV) | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, peptide | Authors: | Kovalevsky, A, Coates, L. | Deposit date: | 2023-12-05 | Release date: | 2024-05-29 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease. J.Mol.Biol., 436, 2024
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8V7W
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![BU of 8v7w by Molmil](/molmil-images/mine/8v7w) | |
8UCZ
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![BU of 8ucz by Molmil](/molmil-images/mine/8ucz) | |
5ALJ
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![BU of 5alj by Molmil](/molmil-images/mine/5alj) | ligand complex structure of soluble epoxide hydrolase | Descriptor: | 2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol, BIFUNCTIONAL EPOXIDE HYDROLASE 2, GLYCEROL, ... | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | Deposit date: | 2015-03-08 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery. Drug Discov Today, 20, 2015
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8V6Q
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![BU of 8v6q by Molmil](/molmil-images/mine/8v6q) | Crystal structure of EcThsA in ligand-free state | Descriptor: | Thoeris protein ThsA Macro domain-containing protein | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, V, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | Deposit date: | 2023-12-02 | Release date: | 2024-06-12 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems. Sci Adv, 10, 2024
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8V6S
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![BU of 8v6s by Molmil](/molmil-images/mine/8v6s) | Crystal structure of PcThsA in complex with Imidazole Adenine Dinucleotide | Descriptor: | Thoeris protein ThsA Macro domain-containing protein, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, E, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | Deposit date: | 2023-12-02 | Release date: | 2024-06-12 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems. Sci Adv, 10, 2024
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5A5K
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![BU of 5a5k by Molmil](/molmil-images/mine/5a5k) | AtGSTF2 from Arabidopsis thaliana in complex with camalexin | Descriptor: | (2Z)-2-indol-3-ylidene-3H-1,3-thiazole, GLUTATHIONE S-TRANSFERASE F2 | Authors: | Ahmad, L, Rylott, E, Bruce, N.C, Edwards, R, Grogan, G. | Deposit date: | 2015-06-18 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands. FEBS Open Bio, 7, 2017
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8V6T
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![BU of 8v6t by Molmil](/molmil-images/mine/8v6t) | Crystal structure of EcThsB2 | Descriptor: | BROMIDE ION, Molecular chaperone Tir | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, E, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | Deposit date: | 2023-12-02 | Release date: | 2024-06-12 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems. Sci Adv, 10, 2024
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5E79
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![BU of 5e79 by Molmil](/molmil-images/mine/5e79) | Macromolecular diffractive imaging using imperfect crystals | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Ayyer, K, Yefanov, O, Oberthur, D, Roy-Chowdhury, S, Galli, L, Mariani, V, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Schaffer, A, Dorner, K, James, D, Kupitz, C, Metz, M, Nelson, G, Xavier, P.L, Beyerlein, K.R, Schmidt, M, Sarrou, I, Spence, J.C.H, Weierstall, U, White, T.A, Yang, J.-H, Zhao, Y, Liang, M, Aquila, A, Hunter, M.S, Koglin, J.E, Boutet, S, Fromme, P, Barty, A, Chapman, H.N. | Deposit date: | 2015-10-12 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Macromolecular diffractive imaging using imperfect crystals. Nature, 530, 2016
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8V6R
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![BU of 8v6r by Molmil](/molmil-images/mine/8v6r) | Crystal structure of EcThsA in complex with ADPR | Descriptor: | Thoeris protein ThsA Macro domain-containing protein, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, E, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | Deposit date: | 2023-12-02 | Release date: | 2024-06-12 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems. Sci Adv, 10, 2024
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8WOM
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![BU of 8wom by Molmil](/molmil-images/mine/8wom) | Structure of the wild-type Arabidopsis ABCB19 in the brassinolide-bound state | Descriptor: | ABC transporter B family member 19, Brassinolide | Authors: | Ying, W, Wei, H, Liu, X, Sun, L. | Deposit date: | 2023-10-07 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure and function of the Arabidopsis ABC transporter ABCB19 in brassinosteroid export. Science, 383, 2024
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5L1V
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8Y1R
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![BU of 8y1r by Molmil](/molmil-images/mine/8y1r) | in situ room temperature Laue crystallography | Descriptor: | Lysozyme C | Authors: | Wang, Z.J, Wang, S.S, Pan, Q.Y, Yu, L, Su, Z.H, Yang, T.Y, Wang, Y.Z, Zhang, W.Z, Hao, Q, Gao, X.Y. | Deposit date: | 2024-01-25 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | BL03HB: Laue crystallography beamline at SSRF To Be Published
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8VRD
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5E9C
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![BU of 5e9c by Molmil](/molmil-images/mine/5e9c) | Crystal structure of human heparanase in complex with heparin tetrasaccharide dp4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Wu, L, Davies, G.J. | Deposit date: | 2015-10-15 | Release date: | 2015-11-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structural characterization of human heparanase reveals insights into substrate recognition. Nat.Struct.Mol.Biol., 22, 2015
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8WNY
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![BU of 8wny by Molmil](/molmil-images/mine/8wny) | Cryo EM map of SLC7A10-SLC3A2 complex in the D-serine bound state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Amino acid transporter heavy chain SLC3A2, Asc-type amino acid transporter 1, ... | Authors: | Li, Y.N, Guo, Y.Y, Dai, L, Yan, R.H. | Deposit date: | 2023-10-06 | Release date: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Cryo-EM structure of the human Asc-1 transporter complex. Nat Commun, 15, 2024
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