8VSG
| SARS-CoV-2 main protease with covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Bell, J.A, Bandera, A.M. | Deposit date: | 2024-01-24 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.071 Å) | Cite: | Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity. Bioorg.Med.Chem., 103, 2024
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6XOG
| Structure of SUMO1-ML786519 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOH
| Structure of SUMO1-ML00789344 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.226 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOI
| Structure of SUMO1-ML00752641 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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8GMN
| Crystal structure of human C1s in complex with inhibitor | Descriptor: | Complement C1s subcomponent, SULFATE ION, [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone | Authors: | Dougan, D.R, Lane, W. | Deposit date: | 2023-03-26 | Release date: | 2023-05-17 | Last modified: | 2023-05-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway. J.Med.Chem., 66, 2023
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5IZ5
| Human GIVD cytosolic phospholipase A2 | Descriptor: | Cytosolic phospholipase A2 delta, SULFATE ION | Authors: | Wang, H, Klein, M.G. | Deposit date: | 2016-03-24 | Release date: | 2016-06-08 | Last modified: | 2016-06-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition. J.Mol.Biol., 428, 2016
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5IZR
| Human GIVD cytosolic phospholipase A2 in complex with Methyl gamma-Linolenyl Fluorophosphonate inhibitor and Terbium Chloride | Descriptor: | Cytosolic phospholipase A2 delta, TERBIUM(III) ION, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate | Authors: | Wang, H, Klein, M.G. | Deposit date: | 2016-03-25 | Release date: | 2016-06-08 | Last modified: | 2016-06-22 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition. J.Mol.Biol., 428, 2016
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5IXC
| Human GIVD cytosolic phospholipase A2 in complex with Methyl gamma-Linolenyl Fluorophosphonate | Descriptor: | BARIUM ION, Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate | Authors: | Wang, H, Klein, M.G. | Deposit date: | 2016-03-23 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition. J.Mol.Biol., 428, 2016
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6B30
| Structure of RORgt in complex with a novel inverse agonist 1 | Descriptor: | N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide, Nuclear receptor ROR-gamma | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2017-09-20 | Release date: | 2018-01-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of orally efficacious ROR gamma t inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds. Bioorg. Med. Chem., 26, 2018
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5KOQ
| Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5KOS
| Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2016-11-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor. Acs Med.Chem.Lett., 7, 2016
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5KOT
| Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2017-07-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor To be published
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5H5Q
| Crystal structure of human GPX4 in complex with GXpep-1 | Descriptor: | GLYCEROL, GXpep-1, Phospholipid hydroperoxide glutathione peroxidase, ... | Authors: | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | Deposit date: | 2016-11-09 | Release date: | 2016-12-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis Biochem. Biophys. Res. Commun., 482, 2017
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5H7H
| Crystal structure of the BCL6 BTB domain in complex with F1324(10-13) | Descriptor: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, F1324 peptide residues 10-13 | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2016-11-18 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship. Biochem. Biophys. Res. Commun., 482, 2017
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5H7G
| Crystal structure of the BCL6 BTB domain in complex with F1324 | Descriptor: | B-cell lymphoma 6 protein, F1324 peptide, SULFATE ION | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2016-11-18 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship. Biochem. Biophys. Res. Commun., 482, 2017
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5H5R
| Crystal structure of human GPX4 in complex with GXpep-2 | Descriptor: | GLYCEROL, GXpep-2, Phospholipid hydroperoxide glutathione peroxidase, ... | Authors: | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | Deposit date: | 2016-11-09 | Release date: | 2016-12-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis Biochem. Biophys. Res. Commun., 482, 2017
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5H5S
| Crystal structure of human GPX4 in complex with GXpep-3 | Descriptor: | GLYCEROL, GXpep-3, Phospholipid hydroperoxide glutathione peroxidase, ... | Authors: | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | Deposit date: | 2016-11-09 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis Biochem. Biophys. Res. Commun., 482, 2017
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5T4S
| Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Oki, H, Sang, B.C, Lane, W. | Deposit date: | 2016-08-30 | Release date: | 2016-10-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Novel approach of fragment-based lead discovery applied to renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SY3
| Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-10 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SZ9
| Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-12 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SXN
| Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-08-09 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SY2
| Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-10 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5TMK
| Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | Descriptor: | 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-10-13 | Release date: | 2017-10-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor To be published
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5TMG
| Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-10-12 | Release date: | 2017-10-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor To be published
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5V19
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