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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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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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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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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6MKO
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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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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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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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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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3RSO
 | | H-Ras soaked in 20% S,R,S-bisfuranol: 1 of 10 in MSCS set | | Descriptor: | (3S,3aR,6aS)-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 (1.6 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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3RS4
 | | H-Ras soaked in 60% 1,6-hexanediol: 1 of 10 in MSCS set | | Descriptor: | CALCIUM ION, GTPase HRas, HEXANE-1,6-DIOL, ... | | 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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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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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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