4NEJ
| Small molecular fragment bound to crystal contact interface of Interleukin-2 | Descriptor: | 5-methylfuran-2-carboxylic acid, Interleukin-2 | Authors: | Brenke, R, Jehle, S, Vajda, S, Allen, K.N, Kozakov, D. | Deposit date: | 2013-10-29 | Release date: | 2014-11-19 | Method: | X-RAY DIFFRACTION (1.919 Å) | Cite: | Small molecular fragments bound to binding energy hot-spot in crystal contact interface of Interleukin-2 To be Published
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4NEM
| Small molecular fragment bound to crystal contact interface of Interleukin-2 | Descriptor: | 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid, Interleukin-2 | Authors: | Jehle, S, Brenke, R, Vajda, S, Allen, K.N, Kozakov, D. | Deposit date: | 2013-10-29 | Release date: | 2014-11-19 | Method: | X-RAY DIFFRACTION (1.934 Å) | Cite: | Small molecular fragments bound to binding energy hot-spot in crystal contact interface of Interleukin-2 To be Published
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5WG1
| Kelch domain of human Keap1 bound to mutant Nrf2 EAGE peptide | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 EAGE mutant peptide, SULFATE ION | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | Deposit date: | 2017-07-13 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.021 Å) | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2). Biochemistry, 59, 2020
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5WFV
| Kelch domain of human Keap1 bound to Nrf2 ETGE peptide | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 ETGE peptide, SULFATE ION | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | Deposit date: | 2017-07-12 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2). Biochemistry, 59, 2020
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5WHO
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5WFL
| Kelch domain of human Keap1 in open unliganded conformation | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | Deposit date: | 2017-07-12 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2). Biochemistry, 59, 2020
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5WHL
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5WIY
| Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione | Descriptor: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione, Kelch-like ECH-associated protein 1, SULFATE ION | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | Deposit date: | 2017-07-20 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2). Biochemistry, 59, 2020
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6MKM
| Crystallographic solvent mapping analysis of DMSO/Tris bound to APE1 | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | Authors: | Georgiadis, M.M, He, H, Chen, Q. | Deposit date: | 2018-09-25 | Release date: | 2019-01-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.673 Å) | Cite: | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1. J. Med. Chem., 62, 2019
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6MK3
| Crystallographic solvent mapping analysis of DMSO bound to APE1 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase | Authors: | Georgiadis, M.M, He, H, Chen, Q. | Deposit date: | 2018-09-24 | Release date: | 2019-01-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.478 Å) | Cite: | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1. J. Med. Chem., 62, 2019
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6MKK
| Crystallographic solvent mapping analysis of DMSO/Mg bound to APE1 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase, ... | Authors: | Georgiadis, M.M, He, H, Chen, Q. | Deposit date: | 2018-09-25 | Release date: | 2019-01-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.442 Å) | Cite: | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1. J. Med. Chem., 62, 2019
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6MKO
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5S4J
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 | Descriptor: | 6-chlorotetrazolo[1,5-b]pyridazine, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.124 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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5S4I
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051 | Descriptor: | (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.131 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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5S4H
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF048 | Descriptor: | 1-carbamoylpiperidine-4-carboxylic acid, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.175 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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5S4F
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003 | Descriptor: | 1,8-naphthyridine, Non-structural protein 3, SULFATE ION | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.131 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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5S4G
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005 | Descriptor: | Non-structural protein 3, SULFATE ION, [1,2,4]triazolo[4,3-a]pyridin-3-amine | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.172 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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3RS3
| H-Ras soaked in neat hexane: 1 of 10 in MSCS set | Descriptor: | CALCIUM ION, GTPase HRas, HEXANE, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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3RSL
| H-Ras soaked in 90% R,S,R-bisfuranol: one of 10 in MSCS set | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol, CALCIUM ION, GTPase HRas, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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3RS7
| H-Ras soaked in 50% isopropanol: 1 of 10 in MSCS set | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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3RRZ
| H-Ras in 70% glycerol: one of 10 in MSCS set | Descriptor: | CALCIUM ION, GLYCEROL, GTPase HRas, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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3RS5
| H-Ras soaked in 55% dimethylformamide: 1 of 10 in MSCS set | Descriptor: | CALCIUM ION, DIMETHYLFORMAMIDE, GTPase HRas, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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3RS0
| H-Ras soaked in neat cyclopentanol: one of 10 in MSCS set | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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3RS2
| H-Ras soaked in 50% 2,2,2-trifluoroethanol: one of 10 in MSCS set | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.836 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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3RRY
| H-Ras crosslinked control, soaked in aqueous solution: one of 10 in MSCS set | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | Authors: | Mattos, C, Buhrman, G, Kearney, B. | Deposit date: | 2011-05-02 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Analysis of Binding Site Hot Spots on the Surface of Ras GTPase. J.Mol.Biol., 413, 2011
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