6E0R
 
 | | hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine | | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-07-06 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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6EDL
 | | hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine | | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-09 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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6M95
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1 | | Descriptor: | (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Okada, K. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
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6M9L
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | | Descriptor: | 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Okada, K. | | Deposit date: | 2018-08-23 | | Release date: | 2019-04-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
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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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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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5YBF
 | | Crystal structure of the GluA2o LBD in complex with glutamate and HBT1 | | Descriptor: | 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2017-09-04 | | Release date: | 2018-01-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | HBT1, a Novel AMPA Receptor Potentiator with Lower Agonistic Effect, Avoided Bell-Shaped Response in In Vitro BDNF Production.
J. Pharmacol. Exp. Ther., 364, 2018
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5YBG
 | | Crystal structure of the GluA2o LBD in complex with glutamate and LY451395 | | Descriptor: | ACETATE ION, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2017-09-04 | | Release date: | 2018-01-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | HBT1, a Novel AMPA Receptor Potentiator with Lower Agonistic Effect, Avoided Bell-Shaped Response in In Vitro BDNF Production.
J. Pharmacol. Exp. Ther., 364, 2018
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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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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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5W49
 | | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor | | Descriptor: | (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone, 1,2-ETHANEDIOL, Adenosylhomocysteinase, ... | | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | | Deposit date: | 2017-06-09 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
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5W4B
 | | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ... | | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | | Deposit date: | 2017-06-09 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
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7LGS
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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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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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5V19
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5XKM
 | | Crystal structure of human phosphodiesterase 2A in complex with 6-methyl-N-(1-(4-(trifluoromethoxy)phenyl)propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Kondo, M, Snell, G, Lane, W. | | Deposit date: | 2017-05-08 | | Release date: | 2017-08-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of an Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
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