6WCF
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![BU of 6wcf by Molmil](/molmil-images/mine/6wcf) | Crystal Structure of ADP ribose phosphatase of NSP3 from SARS-CoV-2 in complex with MES | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Non-structural protein 3 | Authors: | Michalska, K, Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Mesecar, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-03-30 | Release date: | 2020-04-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.065 Å) | Cite: | Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes. Iucrj, 7, 2020
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7O2L
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![BU of 7o2l by Molmil](/molmil-images/mine/7o2l) | Yeast 20S proteasome in complex with the covalently bound inhibitor b-lactone (2R,3S)-3-isopropyl-4-oxo-2-oxetane-carboxylate (IOC) | Descriptor: | (2 {R},3 {S})-3-methanoyl-4-methyl-2-hydroxy-pentanoic acid, 20S proteasome, BJ4_G0020160.mRNA.1.CDS.1, ... | Authors: | Shi, Y.M, Hirschmann, M, Shi, Y.N, Shabbir, A, Abebew, D, Tobias, N.J, Gruen, P, Crames, J.J, Poeschel, L, Kuttenlochner, W, Richter, C, Herrmann, J, Mueller, R, Thanwisai, A, Pidot, S.J, Stinear, T.P, Groll, M, Kim, Y, Bode, H. | Deposit date: | 2021-03-30 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Global analysis of biosynthetic gene clusters reveals conserved and unique natural products in entomopathogenic nematode-symbiotic bacteria. Nat.Chem., 14, 2022
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1T8Q
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![BU of 1t8q by Molmil](/molmil-images/mine/1t8q) | Structural genomics, Crystal structure of Glycerophosphoryl diester phosphodiesterase from E. coli | Descriptor: | GLYCEROL, Glycerophosphoryl diester phosphodiesterase, periplasmic, ... | Authors: | Zhang, R, Kim, Y, Dementieva, I, Duke, N, Stols, L, Donnelly, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2004-05-13 | Release date: | 2004-08-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The crystal structure of Glycerophosphoryl diester phosphodiesterase from E. coli To be Published
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6J10
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![BU of 6j10 by Molmil](/molmil-images/mine/6j10) | Ciclopirox inhibits Hepatitis B Virus secretion by blocking capsid assembly | Descriptor: | 6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one, Capsid protein | Authors: | Park, S, Jin, M.S, Cho, Y, Kang, J, Kim, S, Park, M, Park, H, Kim, J, Park, S, Hwang, J, Kim, Y, Kim, Y.J. | Deposit date: | 2018-12-27 | Release date: | 2019-04-17 | Last modified: | 2019-05-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Ciclopirox inhibits Hepatitis B Virus secretion by blocking capsid assembly. Nat Commun, 10, 2019
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5KZY
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![BU of 5kzy by Molmil](/molmil-images/mine/5kzy) | |
5KZZ
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![BU of 5kzz by Molmil](/molmil-images/mine/5kzz) | Crystal structure of the xenopus Smoothened cysteine-rich domain (CRD) in its apo-form | Descriptor: | ACETATE ION, GLYCEROL, Smoothened, ... | Authors: | Huang, P, Kim, Y, Salic, A. | Deposit date: | 2016-07-25 | Release date: | 2016-08-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.332 Å) | Cite: | Cellular Cholesterol Directly Activates Smoothened in Hedgehog Signaling. Cell, 166, 2016
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7AZN
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![BU of 7azn by Molmil](/molmil-images/mine/7azn) | Structure of mouse AsterC (GramD1c) with a new cholesterol-derived compound | Descriptor: | 20alpha-hydroxy-20-(5-methylhexyl)cholesterol, ETHANOL, GLYCEROL, ... | Authors: | Romartinez-Alonso, B, Sirvydis, K, Kim, Y, Xiao, X, Jung, M, Tontonoz, P, Schwabe, J. | Deposit date: | 2020-11-16 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Selective Aster inhibitors distinguish vesicular and nonvesicular sterol transport mechanisms. Proc.Natl.Acad.Sci.USA, 118, 2021
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7SJL
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![BU of 7sjl by Molmil](/molmil-images/mine/7sjl) | |
7T49
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![BU of 7t49 by Molmil](/molmil-images/mine/7t49) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T4B
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![BU of 7t4b by Molmil](/molmil-images/mine/7t4b) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T40
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![BU of 7t40 by Molmil](/molmil-images/mine/7t40) | Structure of MERS 3CL protease in complex with inhibitor 10c | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T42
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![BU of 7t42 by Molmil](/molmil-images/mine/7t42) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T4A
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![BU of 7t4a by Molmil](/molmil-images/mine/7t4a) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c | Descriptor: | (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T3Y
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![BU of 7t3y by Molmil](/molmil-images/mine/7t3y) | Structure of MERS 3CL protease in complex with inhibitor 8c | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T46
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![BU of 7t46 by Molmil](/molmil-images/mine/7t46) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T3Z
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![BU of 7t3z by Molmil](/molmil-images/mine/7t3z) | Structure of MERS 3CL protease in complex with inhibitor 9c | Descriptor: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T45
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![BU of 7t45 by Molmil](/molmil-images/mine/7t45) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c | Descriptor: | (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Kankanamalage, A.C.G, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T41
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![BU of 7t41 by Molmil](/molmil-images/mine/7t41) | Structure of MERS 3CL protease in complex with inhibitor 14c | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T48
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![BU of 7t48 by Molmil](/molmil-images/mine/7t48) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c | Descriptor: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T43
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![BU of 7t43 by Molmil](/molmil-images/mine/7t43) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T44
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![BU of 7t44 by Molmil](/molmil-images/mine/7t44) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c | Descriptor: | (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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3ZGX
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![BU of 3zgx by Molmil](/molmil-images/mine/3zgx) | Crystal structure of the kleisin-N SMC interface in prokaryotic condensin | Descriptor: | CHROMOSOME PARTITION PROTEIN SMC, SEGREGATION AND CONDENSATION PROTEIN A | Authors: | Burmann, F, Shin, H, Basquin, J, Soh, Y, Gimenez, V, Kim, Y, Oh, B, Gruber, S. | Deposit date: | 2012-12-19 | Release date: | 2013-01-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | An Asymmetric Smc-Kleisin Bridge in Prokaryotic Condensin. Nat.Struct.Mol.Biol., 20, 2013
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4RT5
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![BU of 4rt5 by Molmil](/molmil-images/mine/4rt5) | The crystal structure of a glyoxalase/bleomycin resistance protein/dioxygenase protein from planctomyces limnophilus dsm 3776 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Glyoxalase/bleomycin resistance protein/dioxygenase, ... | Authors: | Wu, R, Bearden, J, Kim, Y, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-11-13 | Release date: | 2014-12-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The crystal structure of a glyoxalase/bleomycin resistance protein/dioxygenase protein from Planctomyces limnophilus dsm 3776 TO BE PUBLISHED
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6D35
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![BU of 6d35 by Molmil](/molmil-images/mine/6d35) | Crystal structure of Xenopus Smoothened in complex with cholesterol | Descriptor: | CHOLESTEROL, Smoothened,Soluble cytochrome b562,Smoothened | Authors: | Huang, P, Zheng, S, Kim, Y, Kruse, A.C, Salic, A. | Deposit date: | 2018-04-14 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | Structural Basis of Smoothened Activation in Hedgehog Signaling. Cell, 174, 2018
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6D32
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![BU of 6d32 by Molmil](/molmil-images/mine/6d32) | Crystal structure of Xenopus Smoothened in complex with cyclopamine | Descriptor: | Cyclopamine, Smoothened,Soluble cytochrome b562,Smoothened | Authors: | Huang, P, Zheng, S, Kim, Y, Kruse, A.C, Salic, A. | Deposit date: | 2018-04-14 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.751 Å) | Cite: | Structural Basis of Smoothened Activation in Hedgehog Signaling. Cell, 174, 2018
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