3HT8
| 5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q | Descriptor: | 5-chloro-2-methylphenol, Lysozyme, PHOSPHATE ION | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-11 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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3HTG
| 2-ethoxy-3,4-dihydro-2h-pyran in complex with T4 lysozyme L99A/M102Q | Descriptor: | (2S)-2-ethoxy-3,4-dihydro-2H-pyran, BETA-MERCAPTOETHANOL, Lysozyme, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-11 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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3HUA
| 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q | Descriptor: | 4,5,6,7-tetrahydro-1H-indole, BETA-MERCAPTOETHANOL, Lysozyme, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-13 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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7T10
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7T11
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3HM1
| Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one) | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Rajan, S.S, Kim, Y, Vanek, K, Liwanag, M, Joachimiak, A, Greene, G.L. | Deposit date: | 2009-05-28 | Release date: | 2010-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one) To be Published
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4YH4
| Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) | Descriptor: | 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2015-02-26 | Release date: | 2016-01-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design. Bioorg.Med.Chem.Lett., 25, 2015
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3HU8
| 2-ethoxyphenol in complex with T4 lysozyme L99A/M102Q | Descriptor: | 2-ethoxyphenol, Lysozyme, PHOSPHATE ION | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-13 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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4U54
| IMPORTIN-ALPHA MINOR NLS SITE INHIBITOR | Descriptor: | Importin subunit alpha-1, N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine | Authors: | Stewart, M, Valkov, E, Holvey, R.S. | Deposit date: | 2014-07-24 | Release date: | 2015-05-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design. Chemmedchem, 10, 2015
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5V86
| Structure of DCN1 bound to NAcM-OPT | Descriptor: | Lysozyme,DCN1-like protein 1, N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | Deposit date: | 2017-03-21 | Release date: | 2017-05-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.374 Å) | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase. Nat. Chem. Biol., 13, 2017
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6TCU
| Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 | Descriptor: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide, ACETATE ION, Glycogen synthase kinase-3 beta | Authors: | Lammens, A, Krapp, S, Buonfiglio, R, Ombrato, R. | Deposit date: | 2019-11-06 | Release date: | 2020-09-16 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Optimization of Indazole-Based GSK-3 Inhibitors with Mitigated hERG Issue andIn VivoActivity in a Mood Disorder Model. Acs Med.Chem.Lett., 11, 2020
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2C9W
| CRYSTAL STRUCTURE OF SOCS-2 IN COMPLEX WITH ELONGIN-B AND ELONGIN-C AT 1.9A RESOLUTION | Descriptor: | NICKEL (II) ION, SULFATE ION, SUPPRESSOR OF CYTOKINE SIGNALING 2, ... | Authors: | Debreczeni, J.E, Bullock, A, Amos, A, Savitsky, P, Barr, A, Burgess, N, Sundstrom, M, Weigelt, J, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2005-12-14 | Release date: | 2006-02-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the SOCS2-elongin C-elongin B complex defines a prototypical SOCS box ubiquitin ligase. Proc. Natl. Acad. Sci. U.S.A., 103, 2006
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4U5U
| IMPORTIN-ALPHA MINOR NLS SITE INHIBITOR | Descriptor: | Importin subunit alpha-1, N~2~-[3-(pyridin-3-yl)benzyl]-L-lysinamide | Authors: | Stewart, M, Valkov, E, Holvey, R.S. | Deposit date: | 2014-07-25 | Release date: | 2015-05-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design. Chemmedchem, 10, 2015
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3K6X
| M. acetivorans Molybdate-Binding Protein (ModA) in Molybdate-Bound Close Form with 2 Molecules in Asymmetric Unit Forming Beta Barrel | Descriptor: | MOLYBDATE ION, SULFATE ION, Solute-binding protein MA_0280 | Authors: | Chan, S, Chernishof, I, Giuroiu, I, Sawaya, M.R, Chiang, J, Gunsalus, R.P, Arbing, M.A, Perry, L.J. | Deposit date: | 2009-10-09 | Release date: | 2010-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Apo and ligand-bound structures of ModA from the archaeon Methanosarcina acetivorans Acta Crystallogr.,Sect.F, 66, 2010
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7NS5
| Structure of yeast Fbp1 (Fructose-1,6-bisphosphatase 1) | Descriptor: | Fructose-1,6-bisphosphatase, MAGNESIUM ION, PHOSPHATE ION | Authors: | Sherpa, D, Chrustowicz, J, Prabu, J.R, Schulman, B.A. | Deposit date: | 2021-03-05 | Release date: | 2021-05-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | GID E3 ligase supramolecular chelate assembly configures multipronged ubiquitin targeting of an oligomeric metabolic enzyme. Mol.Cell, 81, 2021
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4UB8
| Native structure of photosystem II (dataset-2) by a femtosecond X-ray laser | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Akita, F, Hirata, K, Ueno, G, Murakami, H, Nakajima, Y, Shimizu, T, Yamashita, K, Yamamoto, M, Ago, H, Shen, J.R. | Deposit date: | 2014-08-12 | Release date: | 2014-12-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Native structure of photosystem II at 1.95 angstrom resolution viewed by femtosecond X-ray pulses. Nature, 517, 2015
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4U58
| IMPORTIN-ALPHA MINOR NLS SITE INHIBITOR | Descriptor: | Importin subunit alpha-1, N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide | Authors: | Stewart, M, Valkov, E, Holvey, R.S. | Deposit date: | 2014-07-24 | Release date: | 2015-05-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design. Chemmedchem, 10, 2015
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4U5O
| IMPORTIN-ALPHA MINOR NLS SITE INHIBITOR | Descriptor: | Importin subunit alpha-1, N~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide | Authors: | Stewart, M, Valkov, E, Holvey, R.S. | Deposit date: | 2014-07-25 | Release date: | 2015-05-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design. Chemmedchem, 10, 2015
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5TDD
| Human UBR-box from UBR2 in complex with HIFS peptide | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase UBR2, HIS-ILE-PHE-SER peptide, ... | Authors: | Munoz-Escobar, J, Kozlov, G, Gehring, K. | Deposit date: | 2016-09-19 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Bound Waters Mediate Binding of Diverse Substrates to a Ubiquitin Ligase. Structure, 25, 2017
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7UWM
| Structure of the IL-17A-IL-17RA binary complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-17 receptor A, ... | Authors: | Wilson, S.C, Caveney, N.A, Jude, K.M, Garcia, K.C. | Deposit date: | 2022-05-03 | Release date: | 2022-07-27 | Last modified: | 2022-09-28 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Organizing structural principles of the IL-17 ligand-receptor axis. Nature, 609, 2022
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4APF
| Crystal structure of the human KLHL11-Cul3 complex at 3.1A resolution | Descriptor: | CULLIN 3, KELCH-LIKE PROTEIN 11 | Authors: | Canning, P, Cooper, C.D.O, Krojer, T, Vollmar, M, Ugochukwu, E, Muniz, J.R.C, Ayinampudi, V, Savitsky, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-02 | Release date: | 2012-05-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases. J.Biol.Chem., 288, 2013
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7UWN
| Structure of the IL-17A-IL-17RA-IL-17RC ternary complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-17 receptor A, ... | Authors: | Wilson, S.C, Caveney, N.A, Jude, K.M, Garcia, K.C. | Deposit date: | 2022-05-03 | Release date: | 2022-07-27 | Last modified: | 2022-09-28 | Method: | ELECTRON MICROSCOPY (3.01 Å) | Cite: | Organizing structural principles of the IL-17 ligand-receptor axis. Nature, 609, 2022
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3HT9
| 2-methoxyphenol in complex with T4 lysozyme L99A/M102Q | Descriptor: | BETA-MERCAPTOETHANOL, Guaiacol, Lysozyme, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-11 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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4UB6
| Native structure of photosystem II (dataset-1) by a femtosecond X-ray laser | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Akita, F, Hirata, K, Ueno, G, Murakami, H, Nakajima, Y, Shimizu, T, Yamashita, K, Yamamoto, M, Ago, H, Shen, J.R. | Deposit date: | 2014-08-12 | Release date: | 2014-12-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Native structure of photosystem II at 1.95 angstrom resolution viewed by femtosecond X-ray pulses. Nature, 517, 2015
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3HUQ
| Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-15 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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