4CXI
| BTB domain of KEAP1 | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-07 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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4CXT
| BTB domain of KEAP1 in complex with CDDO | Descriptor: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-08 | Release date: | 2014-06-18 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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7OAO
| Nanobody C5 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, C5 nanobody, ... | Authors: | Naismith, J.H, Mikolajek, H. | Deposit date: | 2021-04-19 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19. Nat Commun, 12, 2021
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7OAN
| Nanobody C5 bound to Spike | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Naismith, J.H, Weckener, M. | Deposit date: | 2021-04-19 | Release date: | 2021-08-11 | Last modified: | 2021-10-06 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19. Nat Commun, 12, 2021
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7OAY
| Nanobody F2 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, F2 nanobody, Spike protein S1 | Authors: | Naismith, J.H, Mikolajek, H. | Deposit date: | 2021-04-20 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19. Nat Commun, 12, 2021
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7OAQ
| Nanobody H3 AND C1 bound to RBD with Kent mutation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, CITRIC ACID, ... | Authors: | Naismith, J.H, Mikolajek, H. | Deposit date: | 2021-04-20 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19. Nat Commun, 12, 2021
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7OAU
| Nanobody C5 bound to Kent variant RBD (N501Y) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C5, GLYCEROL, ... | Authors: | Naismith, J.H, Mikolajek, H. | Deposit date: | 2021-04-20 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19. Nat Commun, 12, 2021
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7OAP
| Nanobody H3 AND C1 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C1 nanobody, CHLORIDE ION, ... | Authors: | Naismith, J.H, Mikolajek, H. | Deposit date: | 2021-04-19 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19. Nat Commun, 12, 2021
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6NPE
| C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide | Descriptor: | 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, NONAETHYLENE GLYCOL, ... | Authors: | campobasso, N. | Deposit date: | 2019-01-17 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies. J. Med. Chem., 62, 2019
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6NPV
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6NPU
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8SYC
| Crystal structure of PDE3B in complex with GSK4394835A | Descriptor: | MAGNESIUM ION, [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | Authors: | Concha, N.O, Nolte, R. | Deposit date: | 2023-05-25 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and SAR Study of Boronic Acid-Based Selective PDE3B Inhibitors from a Novel DNA-Encoded Library. J.Med.Chem., 67, 2024
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6OCQ
| Crystal structure of RIP1 kinase in complex with a pyrrolidine | Descriptor: | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION | Authors: | Thorpe, J.H, Harris, P.A. | Deposit date: | 2019-03-25 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.793 Å) | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase. J.Med.Chem., 62, 2019
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4YKN
| Pi3K alpha lipid kinase with Active Site Inhibitor | Descriptor: | 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein | Authors: | Elkins, P.A. | Deposit date: | 2015-03-04 | Release date: | 2015-06-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT). Acs Med.Chem.Lett., 6, 2015
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6R5F
| Crystal structure of RIP1 kinase in complex with DHP77 | Descriptor: | Receptor-interacting serine/threonine-protein kinase 1, [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone | Authors: | Thorpe, J.H, Campobasso, N, Harris, P.A. | Deposit date: | 2019-03-25 | Release date: | 2019-05-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase. J.Med.Chem., 62, 2019
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3GWT
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8UHO
| Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | Authors: | Concha, N.O, Williams, S.P. | Deposit date: | 2023-10-09 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement. Bioorg.Med.Chem., 100, 2024
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8UIA
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8ULD
| SARA CoV-2 3C-like protease in complex with GSK3487016A | Descriptor: | 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a | Authors: | Williams, S.P, Concha, N.O. | Deposit date: | 2023-10-16 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement. Bioorg.Med.Chem., 100, 2024
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8UIF
| Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide | Authors: | Concha, N.O, Williams, S.P. | Deposit date: | 2023-10-10 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement. Bioorg.Med.Chem., 100, 2024
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7T0R
| Crystal structure of the anti-CD4 adnectin 6940_B01 as a complex with the extracellular domains of CD4 and ibalizumab fAb | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Adnectin 6940_B01, Ibalizumab Heavy Chain, ... | Authors: | Williams, S.P, Concha, N.O, Wensel, D.L, Hong, X. | Deposit date: | 2021-11-30 | Release date: | 2022-01-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Novel Bent Conformation of CD4 Induced by HIV-1 Inhibitor Indirectly Prevents Productive Viral Attachment. J.Mol.Biol., 434, 2021
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7T0O
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6N69
| rat hPGDS complexed with a quinoline | Descriptor: | GLUTATHIONE, Hematopoietic prostaglandin D synthase, quinoline-3-carbonitrile | Authors: | Shewchuk, L.M, Cleasby, A. | Deposit date: | 2018-11-26 | Release date: | 2019-03-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors. Bioorg. Med. Chem., 27, 2019
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3SW8
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6XVI
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