6CMS
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![BU of 6cms by Molmil](/molmil-images/mine/6cms) | Closed structure of active SHP2 mutant E76K bound to SHP099 inhibitor | Descriptor: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D. | Deposit date: | 2018-03-06 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2. Nat Commun, 9, 2018
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6CM4
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![BU of 6cm4 by Molmil](/molmil-images/mine/6cm4) | Structure of the D2 Dopamine Receptor Bound to the Atypical Antipsychotic Drug Risperidone | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, D(2) dopamine receptor, endolysin chimera, ... | Authors: | Wang, S, Che, T, Levit, A, Shoichet, B.K, Wacker, D, Roth, B.L. | Deposit date: | 2018-03-02 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.867 Å) | Cite: | Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone. Nature, 555, 2018
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6CPG
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![BU of 6cpg by Molmil](/molmil-images/mine/6cpg) | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Aurora kinase A, Monobody | Authors: | Otten, R, Kutter, S, Zorba, A, Padua, R.A.P, Koide, A, Koide, S, Kern, D. | Deposit date: | 2018-03-13 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity. Elife, 7, 2018
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6CMP
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![BU of 6cmp by Molmil](/molmil-images/mine/6cmp) | Closed structure of inactive SHP2 mutant C459E | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D. | Deposit date: | 2018-03-06 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2. Nat Commun, 9, 2018
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8DB3
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![BU of 8db3 by Molmil](/molmil-images/mine/8db3) | Crystal structure of KaiC with truncated C-terminal coiled-coil domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Circadian clock protein KaiC | Authors: | Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. | Deposit date: | 2022-06-14 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | From primordial clocks to circadian oscillators. Nature, 616, 2023
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8DBA
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![BU of 8dba by Molmil](/molmil-images/mine/8dba) | Crystal structure of dodecameric KaiC | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Circadian clock protein KaiC, MAGNESIUM ION | Authors: | Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. | Deposit date: | 2022-06-14 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | From primordial clocks to circadian oscillators. Nature, 616, 2023
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5G3Z
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![BU of 5g3z by Molmil](/molmil-images/mine/5g3z) | Crystal structure of adenylate kinase ancestor 3 with Zn, Mg and Ap5A bound | Descriptor: | ADENYLATE KINSE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | Authors: | Nguyen, V, Kutter, S, English, J, Kern, D. | Deposit date: | 2016-05-03 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Evolutionary drivers of thermoadaptation in enzyme catalysis. Science, 355, 2017
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2C8I
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![BU of 2c8i by Molmil](/molmil-images/mine/2c8i) | Complex Of Echovirus Type 12 With Domains 1, 2, 3 and 4 Of Its Receptor Decay Accelerating Factor (Cd55) By Cryo Electron Microscopy At 16 A | Descriptor: | COMPLEMENT DECAY-ACCELERATING FACTOR, ECHOVIRUS 11 COAT PROTEIN VP1, ECHOVIRUS 11 COAT PROTEIN VP2, ... | Authors: | Pettigrew, D.M, Williams, D.T, Kerrigan, D, Evans, D.J, Lea, S.M, Bhella, D. | Deposit date: | 2005-12-05 | Release date: | 2006-01-17 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (14 Å) | Cite: | Structural and Functional Insights Into the Interaction of Echoviruses and Decay-Accelerating Factor. J.Biol.Chem., 281, 2006
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4NC3
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![BU of 4nc3 by Molmil](/molmil-images/mine/4nc3) | Crystal structure of the 5-HT2B receptor solved using serial femtosecond crystallography in lipidic cubic phase. | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHOLESTEROL, ... | Authors: | Liu, W, Wacker, D, Gati, C, Han, G.W, James, D, Wang, D, Nelson, G, Weierstall, U, Katritch, V, Barty, A, Zatsepin, N.A, Li, D, Messerschmidt, M, Boutet, S, Williams, G.J, Koglin, J.E, Seibert, M.M, Wang, C, Shah, S.T.A, Basu, S, Fromme, R, Kupitz, C, Rendek, K.N, Grotjohann, I, Fromme, P, Kirian, R.A, Beyerlein, K.R, White, T.A, Chapman, H.N, Caffrey, M, Spence, J.C.H, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | Deposit date: | 2013-10-23 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Serial femtosecond crystallography of G protein-coupled receptors. Science, 342, 2013
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2HZ7
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![BU of 2hz7 by Molmil](/molmil-images/mine/2hz7) | Crystal structure of the Glutaminyl-tRNA synthetase from Deinococcus radiodurans | Descriptor: | Glutaminyl-tRNA synthetase | Authors: | Deniziak, M, Sauter, C, Becker, H.D, Paulus, C, Giege, R, Kern, D. | Deposit date: | 2006-08-08 | Release date: | 2007-04-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Deinococcus glutaminyl-tRNA synthetase is a chimer between proteins from an ancient and the modern pathways of aminoacyl-tRNA formation Nucleic Acids Res., 35, 2007
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8FWI
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![BU of 8fwi by Molmil](/molmil-images/mine/8fwi) | Structure of dodecameric KaiC-RS-S413E/S414E solved by cryo-EM | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein KaiC, ... | Authors: | Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. | Deposit date: | 2023-01-22 | Release date: | 2023-03-22 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | From primordial clocks to circadian oscillators. Nature, 616, 2023
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8FWJ
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![BU of 8fwj by Molmil](/molmil-images/mine/8fwj) | Structure of dodecameric KaiC-RS-S413E/S414E complexed with KaiB-RS solved by cryo-EM | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein KaiB, ... | Authors: | Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. | Deposit date: | 2023-01-22 | Release date: | 2023-03-22 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | From primordial clocks to circadian oscillators. Nature, 616, 2023
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5G3Y
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![BU of 5g3y by Molmil](/molmil-images/mine/5g3y) | Crystal structure of adenylate kinase ancestor 1 with Zn and ADP bound | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENYLATE KINSE, ZINC ION | Authors: | Nguyen, V, Kutter, S, English, J, Kern, D. | Deposit date: | 2016-05-03 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Evolutionary drivers of thermoadaptation in enzyme catalysis. Science, 355, 2017
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5G41
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![BU of 5g41 by Molmil](/molmil-images/mine/5g41) | Crystal structure of adenylate kinase ancestor 4 with Zn, Mg and Ap5A bound | Descriptor: | ADENYLATE KINSE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | Authors: | Nguyen, V, Kutter, S, English, J, Kern, D. | Deposit date: | 2016-05-03 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Evolutionary drivers of thermoadaptation in enzyme catalysis. Science, 355, 2017
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5G40
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![BU of 5g40 by Molmil](/molmil-images/mine/5g40) | Crystal structure of adenylate kinase ancestor 4 with Zn and AMP-ADP bound | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ADENYLATE KINSE, ... | Authors: | Nguyen, V, Kutter, S, English, J, Kern, D. | Deposit date: | 2016-05-03 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Evolutionary drivers of thermoadaptation in enzyme catalysis. Science, 355, 2017
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4K46
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![BU of 4k46 by Molmil](/molmil-images/mine/4k46) | Crystal Structure of Adenylate Kinase from Photobacterium profundum | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, Adenylate kinase, ... | Authors: | Cho, Y.-J, Kerns, S.J, Kern, D. | Deposit date: | 2013-04-12 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Alike but Different: Adenylate kinases from E. Coli, Aquifex, and P. profundum To be Published
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5G15
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![BU of 5g15 by Molmil](/molmil-images/mine/5g15) | Structure Aurora A (122-403) bound to activating monobody Mb1 and AMPPCP | Descriptor: | AURORA A KINASE, MAGNESIUM ION, MB1 MONOBODY, ... | Authors: | Zorba, A, Kutter, S, Kern, D, Koide, S, Koide, A. | Deposit date: | 2016-03-23 | Release date: | 2018-03-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Allosteric modulation of a human protein kinase with monobodies. Proc.Natl.Acad.Sci.USA, 116, 2019
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4M3Q
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![BU of 4m3q by Molmil](/molmil-images/mine/4m3q) | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1917 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein kinase Mer, ... | Authors: | Zhang, W, Zhang, D, Stashko, M.A, DeRyckere, D, Hunter, D, Kireev, D.B, Miley, M, Cummings, C, Lee, M, Norris-Drouin, J, Stewart, W.M, Sather, S, Zhou, Y, Kirkpatrick, G, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | Deposit date: | 2013-08-06 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.718 Å) | Cite: | Pseudo-Cyclization through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines as New Mer Kinase Inhibitors. J.Med.Chem., 56, 2013
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1N9W
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![BU of 1n9w by Molmil](/molmil-images/mine/1n9w) | Crystal structure of the non-discriminating and archaeal-type aspartyl-tRNA synthetase from Thermus thermophilus | Descriptor: | aspartyl-tRNA synthetase 2 | Authors: | Charron, C, Roy, H, Blaise, M, Giege, R, Kern, D. | Deposit date: | 2002-11-26 | Release date: | 2003-04-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Non-discriminating and discriminating aspartyl-tRNA synthetases differ in
the anticodon-binding domain EMBO J., 22, 2003
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3Q9U
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![BU of 3q9u by Molmil](/molmil-images/mine/3q9u) | In silico and in vitro co-evolution of a high affinity complementary protein-protein interface | Descriptor: | COENZYME A, CoA binding protein, consensus ankyrin repeat | Authors: | Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-01-10 | Release date: | 2011-04-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A de novo protein binding pair by computational design and directed evolution. Mol.Cell, 42, 2011
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3Q9N
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![BU of 3q9n by Molmil](/molmil-images/mine/3q9n) | In silico and in vitro co-evolution of a high affinity complementary protein-protein interface | Descriptor: | CARBAMOYL SARCOSINE, COENZYME A, CoA binding protein, ... | Authors: | Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-01-09 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A de novo protein binding pair by computational design and directed evolution. Mol.Cell, 42, 2011
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4MH7
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![BU of 4mh7 by Molmil](/molmil-images/mine/4mh7) | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide, ... | Authors: | Zhang, W, McIver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, M.J, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, DiPaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | Deposit date: | 2013-08-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis. J.Med.Chem., 56, 2013
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5A6O
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![BU of 5a6o by Molmil](/molmil-images/mine/5a6o) | Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) | Descriptor: | DEATH-ASSOCIATED PROTEIN KINASE 3, GLYCEROL, S-1,2-PROPANEDIOL | Authors: | Rodrigues, T, Reker, D, Welin, M, Caldera, M, Brunner, C, Gabernet, G, Schneider, P, Walse, B, Schneider, G. | Deposit date: | 2015-06-30 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | De Novo Fragment Design for Drug Discovery and Chemical Biology. Angew.Chem.Int.Ed.Engl., 54, 2015
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4MHA
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![BU of 4mha by Molmil](/molmil-images/mine/4mha) | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817 | Descriptor: | 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Zhang, W, Mciver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, D.B.M, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, Dipaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | Deposit date: | 2013-08-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis. J.Med.Chem., 56, 2013
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5IYT
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![BU of 5iyt by Molmil](/molmil-images/mine/5iyt) | Complex structure of EV-B93 main protease 3C with N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-2Z-butenamide | Descriptor: | EV-B93 main protease 3C, N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-butanamide | Authors: | Kaczmarska, Z, Becker, D, Rademann, J, Coll, M. | Deposit date: | 2016-03-24 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments. Nat Commun, 7, 2016
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