4K7O
 
 | | HUMAN PEROXIREDOXIN 5 with a fragment | | Descriptor: | 4-tert-butylbenzene-1,2-diol, DIMETHYL SULFOXIDE, Peroxiredoxin-5, ... | | Authors: | Guichou, J.F. | | Deposit date: | 2013-04-17 | | Release date: | 2014-04-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5
Plos One, 9, 2014
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6CT3
 | | Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 27 round 7-2 | | Descriptor: | 5-nitro-2-oxidanyl-benzenecarbonitrile, GLYCEROL, Kemp eliminase, ... | | Authors: | Jackson, C.J, Hong, N.-S, Carr, P.D. | | Deposit date: | 2018-03-22 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The evolution of multiple active site configurations in a designed enzyme.
Nat Commun, 9, 2018
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3R72
 | | Apis mellifera odorant binding protein 5 | | Descriptor: | N-BUTYL-BENZENESULFONAMIDE, Odorant binding protein ASP5 | | Authors: | Spinelli, S, Iovinella, I, Lagarde, A, Tegoni, M, Pelosi, P, Cambillau, C. | | Deposit date: | 2011-03-22 | | Release date: | 2012-04-04 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal structure of Apis mellifera odorant binding protein 5
To be Published
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3D75
 | | Crystal structure of a pheromone binding protein mutant D35N, from Apis mellifera, at pH 5.5 | | Descriptor: | N-BUTYL-BENZENESULFONAMIDE, Pheromone-binding protein ASP1 | | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2008-05-20 | | Release date: | 2009-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release
J.Mol.Biol., 390, 2009
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3D74
 | | Crystal structure of a pheromone binding protein mutant D35A, from Apis mellifera, soaked at pH 5.5 | | Descriptor: | N-BUTYL-BENZENESULFONAMIDE, Pheromone-binding protein ASP1 | | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2008-05-20 | | Release date: | 2009-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release
J.Mol.Biol., 390, 2009
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3D73
 | | Crystal structure of a pheromone binding protein mutant D35A, from Apis mellifera, at pH 7.0 | | Descriptor: | N-BUTYL-BENZENESULFONAMIDE, Pheromone-binding protein ASP1 | | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2008-05-20 | | Release date: | 2009-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release
J.Mol.Biol., 390, 2009
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2Z9G
 | | Complex structure of SARS-CoV 3C-like protease with PMA | | Descriptor: | 3C-like proteinase, BENZENE, MERCURY (II) ION | | Authors: | Lee, C.C, Wang, A.H. | | Deposit date: | 2007-09-19 | | Release date: | 2007-12-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural basis of mercury- and zinc-conjugated complexes as SARS-CoV 3C-like protease inhibitors.
Febs Lett., 581, 2007
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7BKA
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7BRV
 | | Bovine Pancreatic Trypsin with 4-Bromobenzamidine (Room Temperature) | | Descriptor: | 4-bromanylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Takeda, R, Ito, S, Maeki, M, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | | Deposit date: | 2020-03-30 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Chem Sci, 11, 2020
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7BS3
 | | Bovine Pancreatic Trypsin with 4-Bromo-benzamidine (Cryo) | | Descriptor: | 4-bromanylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | | Deposit date: | 2020-03-30 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Chem Sci, 11, 2020
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5RF1
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830 | | Descriptor: | 3C-like proteinase, 4-bromobenzene-1-sulfonamide, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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7WB6
 | | Crystal structure of Bovine Pancreatic Trypsin in complex with 4-Bromobenzamidine at Room Temperature | | Descriptor: | 4-bromanylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Sakai, N, Okumura, H, Yamamoto, M, Kumasaka, T. | | Deposit date: | 2021-12-15 | | Release date: | 2022-06-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | In situ crystal data-collection and ligand-screening system at SPring-8.
Acta Crystallogr.,Sect.F, 78, 2022
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7Y9L
 | | Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile | | Descriptor: | 5-nitro-2-oxidanyl-benzenecarbonitrile, Bifunctional cytochrome P450/NADPH--P450 reductase, NICKEL (II) ION, ... | | Authors: | Wang, Q, Zhang, L.L, Liu, W.D, Huang, J.-W, Yang, Y, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-06-25 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile
to be published
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7X27
 | | MERS-CoV spike complex | | Descriptor: | Spike glycoprotein | | Authors: | Zeng, J.W, Zhang, S.Y, Wang, X.W. | | Deposit date: | 2022-02-25 | | Release date: | 2023-03-22 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | cryo-EM structures of a human neutralizing antibody bound to MERS-CoV spike glycoprotein
To Be Published
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5RV9
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388150 | | Descriptor: | 4-tert-butylbenzene-1,2-diol, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7EQB
 | | Crystal structure of the dimerization domain of ZEN-4 | | Descriptor: | Kinesin-like protein, SULFATE ION | | Authors: | Chen, Z, Pan, H. | | Deposit date: | 2021-05-01 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Mechanistic insights into central spindle assembly mediated by the centralspindlin complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4USE
 | | Human STK10 (LOK) with SB-633825 | | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2014-07-07 | | Release date: | 2015-07-22 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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4USF
 | | Human SLK with SB-440719 | | Descriptor: | 4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine, STE20-LIKE SERINE/THREONINE-PROTEIN KINASE | | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2014-07-07 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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4USD
 | | Human STK10 (LOK) with SB-633825 | | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2014-07-07 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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5C8Z
 | | ZHD-ZGR complex after ZHD crystal soaking in ZEN for 30min | | Descriptor: | 2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid, FORMIC ACID, GLYCEROL, ... | | Authors: | Hu, X.-J, Qi, Q, Yang, W.-J. | | Deposit date: | 2015-06-26 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The structure of a complex of the lactonohydrolase zearalenone hydrolase with the hydrolysis product of zearalenone at 1.60 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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3BMY
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-13 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
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7O3R
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7NZV
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-120 | | Descriptor: | 14-3-3 protein sigma, 4-methanoyl-N-methyl-N-(oxan-4-yl)benzenesulfonamide, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-03-24 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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5BRV
 | | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | | Descriptor: | Carbonic anhydrase 2, ZINC ION, pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride | | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design.
J.Am.Chem.Soc., 137, 2015
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8OU0
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