9FS7
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![BU of 9fs7 by Molmil](/molmil-images/mine/9fs7) | Coxsackievirus A16 3C protease in C2 2 21 spacegroup | Descriptor: | Genome polyprotein | Authors: | Fairhead, M, Lithgo, R, MacLean, M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | Deposit date: | 2024-06-20 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Coxsackievirus A16 3C protease in C2 2 21 spacegroup To Be Published
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9C49
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9FWC
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![BU of 9fwc by Molmil](/molmil-images/mine/9fwc) | Coxsackievirus B3 3C protease in C121 spacegroup | Descriptor: | Genome polyprotein | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | Deposit date: | 2024-06-28 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Coxsackievirus B3 3C protease in C121 spacegroup To Be Published
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9FYP
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![BU of 9fyp by Molmil](/molmil-images/mine/9fyp) | Cryo EM structure of the type 3B polymorph of alpha-synuclein at low pH. | Descriptor: | Alpha-synuclein, CHLORIDE ION | Authors: | Frey, L, Qureshi, B.M, Kwiatkowski, W, Rhyner, D, Greenwald, J, Riek, R. | Deposit date: | 2024-07-03 | Release date: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.23 Å) | Cite: | On the pH-dependence of alpha-synuclein amyloid polymorphism and the role of secondary nucleation in seed-based amyloid propagation Elife, 2024
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4DX6
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![BU of 4dx6 by Molmil](/molmil-images/mine/4dx6) | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop | Descriptor: | Acriflavine resistance protein B, DARPIN, DODECYL-BETA-D-MALTOSIDE | Authors: | Eicher, T, Cha, H, Seeger, M.A, Brandstaetter, L, El-Delik, J, Bohnert, J.A, Kern, W.V, Verrey, F, Gruetter, M.G, Diederichs, K, Pos, K.M. | Deposit date: | 2012-02-27 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop. Proc.Natl.Acad.Sci.USA, 109, 2012
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9FQ2
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![BU of 9fq2 by Molmil](/molmil-images/mine/9fq2) | Poliovirus 3C protease in H32 spacegroup | Descriptor: | Protease 3C | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | Deposit date: | 2024-06-14 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Poliovirus 3C protease in H32 spacegroup To Be Published
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9ATA
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![BU of 9ata by Molmil](/molmil-images/mine/9ata) | Crystal structure of MERS 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-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 | Last modified: | 2024-08-07 | 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., 67, 2024
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5BTU
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9G0K
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![BU of 9g0k by Molmil](/molmil-images/mine/9g0k) | CysG(N-16) in complex with SAH (metal free, cocrystallization in presence of EDTA) from Kitasatospora cystarginea | Descriptor: | 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, SAM-dependent methyltransferase | Authors: | Kuttenlochner, W, Beller, P, Kaysser, L, Groll, M. | Deposit date: | 2024-07-08 | Release date: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Deciphering the SAM- and Metal-Dependent Mechanism of O-Methyltransferases in Cystargolide and Belactosin Biosynthesis: A Structure-Activity Relationship Study to be published
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9BCU
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4DHR
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![BU of 4dhr by Molmil](/molmil-images/mine/4dhr) | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | Descriptor: | (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | Deposit date: | 2012-01-30 | Release date: | 2013-07-31 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
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4DII
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![BU of 4dii by Molmil](/molmil-images/mine/4dii) | X-ray structure of the complex between human alpha thrombin and thrombin binding aptamer in the presence of potassium ions | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | Authors: | Russo Krauss, I, Merlino, A, Mazzarella, L, Sica, F. | Deposit date: | 2012-01-31 | Release date: | 2012-07-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | High-resolution structures of two complexes between thrombin and thrombin-binding aptamer shed light on the role of cations in the aptamer inhibitory activity. Nucleic Acids Res., 40, 2012
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9IIW
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9IJ9
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![BU of 9ij9 by Molmil](/molmil-images/mine/9ij9) | A Cryo-EM structure of Bitter taste receptor TAS2R14 with Gi complex | Descriptor: | 4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Yuan, Q, Duan, J, Tao, L, Xu, E.H. | Deposit date: | 2024-06-21 | Release date: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Bitter taste receptor TAS2R14 activation and G protein assembly by an intracellular agonist. Cell Res., 2024
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9IIX
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![BU of 9iix by Molmil](/molmil-images/mine/9iix) | A Cryo-EM structure of Bitter taste receptor TAS2R14 with Ggust | Descriptor: | 4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Yuan, Q, Duan, J, Tao, L, Xu, E.H. | Deposit date: | 2024-06-21 | Release date: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Bitter taste receptor TAS2R14 activation and G protein assembly by an intracellular agonist. Cell Res., 2024
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9IJA
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![BU of 9ija by Molmil](/molmil-images/mine/9ija) | A local Cryo-EM structure of Bitter taste receptor TAS2R14 with Gi complex | Descriptor: | 4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine, CHOLESTEROL, Taste receptor type 2 member 14 | Authors: | Yuan, Q, Duan, J, Tao, L, Xu, E.H. | Deposit date: | 2024-06-21 | Release date: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.05 Å) | Cite: | Bitter taste receptor TAS2R14 activation and G protein assembly by an intracellular agonist. Cell Res., 2024
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4DHO
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![BU of 4dho by Molmil](/molmil-images/mine/4dho) | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | Descriptor: | (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | Deposit date: | 2012-01-30 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
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4DHU
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![BU of 4dhu by Molmil](/molmil-images/mine/4dhu) | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | Descriptor: | (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 PROTEIN SIGMA, CHLORIDE ION, ... | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | Deposit date: | 2012-01-30 | Release date: | 2013-07-31 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
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6FHN
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![BU of 6fhn by Molmil](/molmil-images/mine/6fhn) | Structural dynamics and catalytic properties of a multi-modular xanthanase (Pt derivative) | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Moroz, O.V, Jensen, P.F, McDonald, S.P, McGregor, N, Blagova, E, Comamala, G, Segura, D.R, Anderson, L, Vasu, S.M, Rao, V.P, Giger, L, Monrad, R.N, Svendsen, A, Nielsen, J.E, Henrissat, B, Davies, G.J, Brumer, H, Rand, K, Wilson, K.S. | Deposit date: | 2018-01-15 | Release date: | 2018-08-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Dynamics and Catalytic Properties of a Multimodular Xanthanase Acs Catalysis, 2018
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5BU3
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![BU of 5bu3 by Molmil](/molmil-images/mine/5bu3) | Crystal Structure of Diels-Alderase PyrI4 in complex with its product | Descriptor: | (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione, GLYCEROL, PyrI4 | Authors: | Pan, L, Guo, Y, Liu, J. | Deposit date: | 2015-06-03 | Release date: | 2016-02-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4 Cell Chem Biol, 23, 2016
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1QF8
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![BU of 1qf8 by Molmil](/molmil-images/mine/1qf8) | TRUNCATED FORM OF CASEIN KINASE II BETA SUBUNIT (2-182) FROM HOMO SAPIENS | Descriptor: | CASEIN KINASE II, MAGNESIUM ION, ZINC ION | Authors: | Chantalat, L, Leroy, D, Filhol, O, Nueda, A, Benitez, M.J, Chambaz, E, Cochet, C, Dideberg, O. | Deposit date: | 1999-04-07 | Release date: | 2000-04-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Crystal structure of the human protein kinase CK2 regulatory subunit reveals its zinc finger-mediated dimerization. EMBO J., 18, 1999
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1QTT
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![BU of 1qtt by Molmil](/molmil-images/mine/1qtt) | SOLUTION STRUCTURE OF THE ONCOPROTEIN P13MTCP1 | Descriptor: | PRODUCT OF THE MTCP1 ONCOGENE | Authors: | Guignard, L, Padilla, A, Mispelter, J, Yang, Y.-S, Stern, M.-H, Lhoste, J.-M, Roumestand, C. | Deposit date: | 1999-06-29 | Release date: | 2001-01-19 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Backbone dynamics and solution structure refinement of the 15N-labeled human oncogenic protein p13MTCP1: comparison with X-ray data. J.Biomol.NMR, 17, 2000
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4DHQ
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![BU of 4dhq by Molmil](/molmil-images/mine/4dhq) | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | Descriptor: | (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | Deposit date: | 2012-01-30 | Release date: | 2013-07-31 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
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1QDC
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![BU of 1qdc by Molmil](/molmil-images/mine/1qdc) | MAN(APLHA1-6)MAN(ALPHA1-O)METHYL CONCANAVALIN A COMPLEX | Descriptor: | CALCIUM ION, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Bouckaert, J, Loris, R, Wyns, L. | Deposit date: | 1998-07-14 | Release date: | 1999-10-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The crystal structures of Man(alpha1-3)Man(alpha1-O)Me and Man(alpha1-6)Man(alpha1-O)Me in complex with concanavalin A. J.Biol.Chem., 274, 1999
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4DIH
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![BU of 4dih by Molmil](/molmil-images/mine/4dih) | X-ray structure of the complex between human alpha thrombin and thrombin binding aptamer in the presence of sodium ions | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | Authors: | Russo Krauss, I, Merlino, A, Mazzarella, L, Sica, F. | Deposit date: | 2012-01-31 | Release date: | 2012-07-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-resolution structures of two complexes between thrombin and thrombin-binding aptamer shed light on the role of cations in the aptamer inhibitory activity. Nucleic Acids Res., 40, 2012
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