4FAL
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![BU of 4fal by Molmil](/molmil-images/mine/4fal) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, Aldo-keto reductase family 1 member C3, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-22 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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4FA3
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![BU of 4fa3 by Molmil](/molmil-images/mine/4fa3) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | Descriptor: | (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-21 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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2CYG
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![BU of 2cyg by Molmil](/molmil-images/mine/2cyg) | Crystal structure at 1.45- resolution of the major allergen endo-beta-1,3-glucanase of banana as a molecular basis for the latex-fruit syndrome | Descriptor: | beta-1, 3-glucananse | Authors: | Receveur-Brechot, V, Czjzek, M, Barre, A, Roussel, A, Peumans, W.J, Van Damme, E.J.M, Rouge, P. | Deposit date: | 2005-07-07 | Release date: | 2005-11-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure at 1.45-A resolution of the major allergen endo-beta-1,3-glucanase of banana as a molecular basis for the latex-fruit syndrome Proteins, 63, 2006
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4GB1
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![BU of 4gb1 by Molmil](/molmil-images/mine/4gb1) | Synthesis and Evaluation of Novel 3-C-alkylated-Neu5Ac2en Derivatives as Probes of Influenza Virus Sialidase 150-loop flexibility | Descriptor: | 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid, CALCIUM ION, Neuraminidase | Authors: | Kerry, P.S, Rudrawar, S, Rameix-Welti, M.-A, Maggioni, A, Dyason, J.C, Rose, F.J, van der Werf, S, Thomson, R.J, Naffakh, N, Russell, R.J.M, von Itzstein, M. | Deposit date: | 2012-07-26 | Release date: | 2012-09-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Synthesis and evaluation of novel 3-C-alkylated-Neu5Ac2en derivatives as probes of influenza virus sialidase 150-loop flexibility. Org.Biomol.Chem., 10, 2012
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6AFH
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![BU of 6afh by Molmil](/molmil-images/mine/6afh) | DJ-1 with compound 10 | Descriptor: | 1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFA
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![BU of 6afa by Molmil](/molmil-images/mine/6afa) | DJ-1 with isatin (low concentration) | Descriptor: | CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFE
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![BU of 6afe by Molmil](/molmil-images/mine/6afe) | DJ-1 with compound 7 | Descriptor: | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AF9
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![BU of 6af9 by Molmil](/molmil-images/mine/6af9) | |
6AFF
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![BU of 6aff by Molmil](/molmil-images/mine/6aff) | DJ-1 with compound 8 | Descriptor: | CHLORIDE ION, Protein/nucleic acid deglycase DJ-1, methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFJ
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![BU of 6afj by Molmil](/molmil-images/mine/6afj) | DJ-1 with compound 13 | Descriptor: | CHLORIDE ION, Protein/nucleic acid deglycase DJ-1, butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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8D5K
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![BU of 8d5k by Molmil](/molmil-images/mine/8d5k) | |
8D5E
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![BU of 8d5e by Molmil](/molmil-images/mine/8d5e) | The complex of Gtf2b Peptide TGAASFDEF Presented by H2-Dd | Descriptor: | Beta-2-microglobulin, GLYCEROL, H-2 class I histocompatibility antigen, ... | Authors: | Custodio, J.M.F, Baker, B.M. | Deposit date: | 2022-06-04 | Release date: | 2022-07-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structural and physical features that distinguish tumor-controlling from inactive cancer neoepitopes. Proc.Natl.Acad.Sci.USA, 120, 2023
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8D5F
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8D5J
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![BU of 8d5j by Molmil](/molmil-images/mine/8d5j) | |
1WYY
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![BU of 1wyy by Molmil](/molmil-images/mine/1wyy) | Post-fusion hairpin conformation of the sars coronavirus spike glycoprotein | Descriptor: | CHLORIDE ION, E2 Glycoprotein | Authors: | Duquerroy, S, Vigouroux, A, Rottier, P.J.M, Rey, F.A, Bosch, B.J. | Deposit date: | 2005-02-18 | Release date: | 2005-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Central ions and lateral asparagine/glutamine zippers stabilize the post-fusion hairpin conformation of the SARS coronavirus spike glycoprotein Virology, 335, 2005
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3F8C
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![BU of 3f8c by Molmil](/molmil-images/mine/3f8c) | Crystal structure of multidrug binding transcriptional regulator LmrR complexed with Hoechst 33342 | Descriptor: | 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, Transcriptional regulator, PadR-like family | Authors: | Madoori, P.K, Agustiandari, H, Driessen, A.J.M, Thunnissen, A.-M.W.H. | Deposit date: | 2008-11-12 | Release date: | 2008-12-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the transcriptional regulator LmrR and its mechanism of multidrug recognition. Embo J., 28, 2009
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3F8B
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![BU of 3f8b by Molmil](/molmil-images/mine/3f8b) | Crystal structure of the multidrug binding transcriptional regulator LmrR in drug free state | Descriptor: | Transcriptional regulator, PadR-like family | Authors: | Madoori, P.K, Agustiandari, H, Driessen, A.J.M, Thunnissen, A.-M.W.H. | Deposit date: | 2008-11-12 | Release date: | 2008-12-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the transcriptional regulator LmrR and its mechanism of multidrug recognition. Embo J., 28, 2009
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1Z3Q
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![BU of 1z3q by Molmil](/molmil-images/mine/1z3q) | Resolution of the structure of the allergenic and antifungal banana fruit thaumatin-like protein at 1.7A | Descriptor: | 1,2-ETHANEDIOL, Thaumatin-like Protein | Authors: | Leone, P, Menu-Bouaouiche, L, Peumans, W.J, Barre, A, Payan, F, Roussel, A, Van Damme, E.J.M, Rouge, P. | Deposit date: | 2005-03-14 | Release date: | 2006-01-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Resolution of the structure of the allergenic and antifungal banana fruit thaumatin-like protein at 1.7-A Biochimie, 88, 2006
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7OP0
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![BU of 7op0 by Molmil](/molmil-images/mine/7op0) | Crystal structure of complement C5 in complex with chemically synthesized K92 knob domain. | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C5 alpha chain, ... | Authors: | Macpherson, A, van der Elsen, J.M.H, Schulze, M.E, Birtley, J.R. | Deposit date: | 2021-05-28 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | The Chemical Synthesis of Knob Domain Antibody Fragments. Acs Chem.Biol., 16, 2021
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7OU8
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![BU of 7ou8 by Molmil](/molmil-images/mine/7ou8) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ... | Authors: | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | Deposit date: | 2021-06-11 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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7OU6
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![BU of 7ou6 by Molmil](/molmil-images/mine/7ou6) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | Descriptor: | Protein O-GlcNAcase, ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide | Authors: | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | Deposit date: | 2021-06-11 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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7OMS
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![BU of 7oms by Molmil](/molmil-images/mine/7oms) | Bs164 in complex with mannocyclophellitol aziridine | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | McGregor, N, Beenakker, T, Kuo, C.L, Wong, C.S, Offren, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H, Davies, G.J. | Deposit date: | 2021-05-24 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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4TSO
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![BU of 4tso by Molmil](/molmil-images/mine/4tso) | Crystal structure of FraC with DHPC bound (crystal form I) | Descriptor: | 1,2-dihexanoyl-sn-glycero-3-phosphocholine, Fragaceatoxin C, PHOSPHATE ION, ... | Authors: | Caaveiro, J.M.M, Tanaka, K, Tsumoto, K. | Deposit date: | 2014-06-19 | Release date: | 2015-03-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for self-assembly of a cytolytic pore lined by protein and lipid Nat Commun, 6, 2015
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4TSP
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![BU of 4tsp by Molmil](/molmil-images/mine/4tsp) | Crystal structure of FraC with DHPC bound (crystal form II) | Descriptor: | 1,2-dihexanoyl-sn-glycero-3-phosphocholine, Fragaceatoxin C, PHOSPHATE ION, ... | Authors: | Caaveiro, J.M.M, Tanaka, K, Tsumoto, K. | Deposit date: | 2014-06-19 | Release date: | 2015-03-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis for self-assembly of a cytolytic pore lined by protein and lipid Nat Commun, 6, 2015
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4TSY
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![BU of 4tsy by Molmil](/molmil-images/mine/4tsy) | Crystal structure of FraC with lipids | Descriptor: | 2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium, Fragaceatoxin C, HEPTANE-1,2,3-TRIOL, ... | Authors: | Caaveiro, J.M.M, Tanaka, K, Tsumoto, K. | Deposit date: | 2014-06-19 | Release date: | 2015-03-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | Structural basis for self-assembly of a cytolytic pore lined by protein and lipid Nat Commun, 6, 2015
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