2G20
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![BU of 2g20 by Molmil](/molmil-images/mine/2g20) | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | Descriptor: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-15 | Release date: | 2006-06-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Ketopiperazine-based renin inhibitors: optimization of the Bioorg.Med.Chem.Lett., 16, 2006
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8SF8
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![BU of 8sf8 by Molmil](/molmil-images/mine/8sf8) | Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide | Descriptor: | N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Coker, J.A, Arya, T, Goins, C.M, Maw, J.J, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2023-04-10 | Release date: | 2024-02-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase. J.Med.Chem., 67, 2024
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5DP2
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3L1E
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![BU of 3l1e by Molmil](/molmil-images/mine/3l1e) | Bovine AlphaA crystallin Zinc Bound | Descriptor: | Alpha-crystallin A chain, GLYCEROL, ZINC ION | Authors: | Laganowsky, A, Sawaya, M.R, Cascio, D, Eisenberg, D. | Deposit date: | 2009-12-11 | Release date: | 2010-05-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Crystal structures of truncated alphaA and alphaB crystallins reveal structural mechanisms of polydispersity important for eye lens function. Protein Sci., 19, 2010
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8HB3
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![BU of 8hb3 by Molmil](/molmil-images/mine/8hb3) | Crystal structure of NAD-II riboswitch (two strands) with NR | Descriptor: | Nicotinamide riboside, RNA (31-MER), RNA (5'-R(*AP*GP*AP*GP*CP*GP*UP*UP*GP*CP*GP*UP*CP*CP*GP*AP*AP*AP*GP*UP*(CBV)P*GP*CP*C)-3') | Authors: | Peng, X, Lilley, D.M.J, Huang, L. | Deposit date: | 2022-10-27 | Release date: | 2023-03-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets. Nucleic Acids Res., 51, 2023
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6XD3
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![BU of 6xd3 by Molmil](/molmil-images/mine/6xd3) | Structure of the human CAK in complex with THZ1 | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | Authors: | Greber, B.J, Perez-Bertoldi, J.M, Lim, K, Iavarone, A.T, Toso, D.B, Nogales, E. | Deposit date: | 2020-06-09 | Release date: | 2020-09-09 | Last modified: | 2020-09-30 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | The cryoelectron microscopy structure of the human CDK-activating kinase. Proc.Natl.Acad.Sci.USA, 117, 2020
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1VZI
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![BU of 1vzi by Molmil](/molmil-images/mine/1vzi) | Structure of superoxide reductase bound to ferrocyanide and active site expansion upon X-ray induced photoreduction | Descriptor: | CALCIUM ION, CHLORIDE ION, DESULFOFERRODOXIN, ... | Authors: | Adam, V, Royant, A, Niviere, V, Molina-Heredia, F.P, Bourgeois, D. | Deposit date: | 2004-05-19 | Release date: | 2004-08-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structure of superoxide reductase bound to ferrocyanide and active site expansion upon X-ray-induced photo-reduction. Structure, 12, 2004
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3UE8
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![BU of 3ue8 by Molmil](/molmil-images/mine/3ue8) | Kynurenine Aminotransferase II Inhibitors | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ... | Authors: | Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R. | Deposit date: | 2011-10-28 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia. ACS Med Chem Lett, 3, 2012
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1W5I
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3L3U
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![BU of 3l3u by Molmil](/molmil-images/mine/3l3u) | Crystal structure of the HIV-1 integrase core domain to 1.4A | Descriptor: | POL polyprotein, SULFATE ION | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | Deposit date: | 2009-12-17 | Release date: | 2010-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site. Febs Lett., 584, 2010
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1W4E
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![BU of 1w4e by Molmil](/molmil-images/mine/1w4e) | Peripheral-subunit binding domains from mesophilic, thermophilic, and hyperthermophilic bacteria fold by ultrafast, apparently two-state transitions | Descriptor: | DIHYDROLIPOYLLYSINE-RESIDUE ACETYLTRANSFERASE | Authors: | Ferguson, N, Sharpe, T.D, Schartau, P.J, Allen, M.D, Johnson, C.M, Sato, S, Fersht, A.R. | Deposit date: | 2004-07-23 | Release date: | 2005-07-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Ultra-Fast Barrier-Limited Folding in the Peripheral Subunit-Binding Domain Family. J.Mol.Biol., 353, 2005
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6XB2
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![BU of 6xb2 by Molmil](/molmil-images/mine/6xb2) | Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design | Descriptor: | 1-ETHYL-PYRROLIDINE-2,5-DIONE, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | Deposit date: | 2020-06-05 | Release date: | 2020-06-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug design. Iucrj, 7, 2020
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1W4K
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![BU of 1w4k by Molmil](/molmil-images/mine/1w4k) | Peripheral-subunit binding domains from mesophilic, thermophilic, and hyperthermophilic bacteria fold by ultrafast, apparently two-state transitions | Descriptor: | PYRUVATE DEHYDROGENASE E2 | Authors: | Ferguson, N, Sharpe, T.D, Schartau, P.J, Allen, M.D, Johnson, C.M, Sato, S, Fersht, A.R. | Deposit date: | 2004-07-23 | Release date: | 2005-07-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Ultra-Fast Barrier-Limited Folding in the Peripheral Subunit-Binding Domain Family. J.Mol.Biol., 353, 2005
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1W4I
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![BU of 1w4i by Molmil](/molmil-images/mine/1w4i) | Peripheral-subunit binding domains from mesophilic, thermophilic, and hyperthermophilic bacteria fold by ultrafast, apparently two-state transitions | Descriptor: | PYRUVATE DEHYDROGENASE E2 | Authors: | Ferguson, N, Sharpe, T.D, Schartau, P.J, Allen, M.D, Johnson, C.M, Sato, S, Fersht, A.R. | Deposit date: | 2004-07-23 | Release date: | 2005-07-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Ultra-Fast Barrier-Limited Folding in the Peripheral Subunit-Binding Domain Family. J.Mol.Biol., 353, 2005
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4FNG
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![BU of 4fng by Molmil](/molmil-images/mine/4fng) | The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina | Descriptor: | E3 alpha-esterase-7 caboxylesterase | Authors: | Jackson, C.J, Liu, J.-W, Carr, P.D, Younis, F, Pandey, G, Coppin, C, Meirelles, T, Ollis, D.L, Tawfik, D.S, Weik, M, Oakeshott, J.G. | Deposit date: | 2012-06-19 | Release date: | 2013-06-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure and function of an insect alpha-carboxylesterase ( alpha Esterase7) associated with insecticide resistance. Proc.Natl.Acad.Sci.USA, 110, 2013
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6XTK
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![BU of 6xtk by Molmil](/molmil-images/mine/6xtk) | Y114C Transthyretin structure in complex with Tolcalpone | Descriptor: | Tolcapone, Transthyretin | Authors: | Varejao, N, Reverter, D, Pinheiro, F, Pallares, I, Ventura, S. | Deposit date: | 2020-01-16 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Tolcapone, a potent aggregation inhibitor for the treatment of familial leptomeningeal amyloidosis. Febs J., 288, 2021
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5W9A
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![BU of 5w9a by Molmil](/molmil-images/mine/5w9a) | The structure of the Trim5alpha Bbox- coiled coil in complex LC3B | Descriptor: | Microtubule-associated proteins 1A/1B light chain 3B, Tripartite motif-containing protein 5, ZINC ION | Authors: | Keown, J.R, Goldstone, D.C. | Deposit date: | 2017-06-22 | Release date: | 2018-10-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | A helical LC3-interacting region mediates the interaction between the retroviral restriction factor Trim5 alpha and mammalian autophagy-related ATG8 proteins. J. Biol. Chem., 293, 2018
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8S9U
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7R1L
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![BU of 7r1l by Molmil](/molmil-images/mine/7r1l) | Clostridium thermocellum CtCBM50 structure in complex with beta-1,4-GlcNAc trisaccharide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Spore coat assembly protein SafA | Authors: | Ribeiro, D.O, Costa, R, Palma, A.S, Carvalho, A.L. | Deposit date: | 2022-02-03 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Unravelling Clostridium thermocellum LysM domains: a molecular view on the cooperative recognition of chitin and peptidoglycan To Be Published
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8SCC
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![BU of 8scc by Molmil](/molmil-images/mine/8scc) | Crystal Structure of L-galactose 1-dehydrogenase de Myrciaria dubia | Descriptor: | L-galactose dehydrogenase | Authors: | Santillan, J.A.V, Cabrejos, D.A.L, Pereira, H.M, Gomez, J.C.C, Garratt, R.C. | Deposit date: | 2023-04-05 | Release date: | 2024-03-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural insights into the Smirnoff-Wheeler pathway for vitamin C production in the Amazon fruit camu-camu. J.Exp.Bot., 75, 2024
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4V5D
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![BU of 4v5d by Molmil](/molmil-images/mine/4v5d) | Structure of the Thermus thermophilus 70S ribosome in complex with mRNA, paromomycin, acylated A- and P-site tRNAs, and E-site tRNA. | Descriptor: | 16S ribosomal RNA, 23S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S10, ... | Authors: | Voorhees, R.M, Weixlbaumer, A, Loakes, D, Kelley, A.C, Ramakrishnan, V. | Deposit date: | 2009-03-24 | Release date: | 2014-07-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Insights into substrate stabilization from snapshots of the peptidyl transferase center of the intact 70S ribosome. Nat. Struct. Mol. Biol., 16, 2009
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1I90
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![BU of 1i90 by Molmil](/molmil-images/mine/1i90) | CARBONIC ANHYDRASE II COMPLEXED WITH AL-8520 2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE, (R) | Descriptor: | 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | Authors: | Kim, C.-Y, Chang, J.S, Liao, J, May, J.A, Christianson, D.W. | Deposit date: | 2001-03-16 | Release date: | 2001-03-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural aspects of isozyme selectivity in the binding of inhibitors to carbonic anhydrases II and IV. J.Med.Chem., 45, 2002
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4FGP
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![BU of 4fgp by Molmil](/molmil-images/mine/4fgp) | Legionella pneumophila LapG (EGTA-treated) | Descriptor: | Periplasmic protein | Authors: | Chatterjee, D, Boyd, C.D, O'Toole, G.A, Sondermann, H. | Deposit date: | 2012-06-04 | Release date: | 2012-06-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structural characterization of a conserved, calcium-dependent periplasmic protease from Legionella pneumophila. J.Bacteriol., 194, 2012
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8S9V
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8S9X
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