5XKM
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![BU of 5xkm by Molmil](/molmil-images/mine/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 | 分子名称: | 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | 著者 | Oki, H, Kondo, M, Snell, G, Lane, W. | 登録日 | 2017-05-08 | 公開日 | 2017-08-16 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | 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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5YBF
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![BU of 5ybf by Molmil](/molmil-images/mine/5ybf) | Crystal structure of the GluA2o LBD in complex with glutamate and HBT1 | 分子名称: | 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, ACETATE ION, GLUTAMIC ACID, ... | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | 登録日 | 2017-09-04 | 公開日 | 2018-01-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | 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
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![BU of 5ybg by Molmil](/molmil-images/mine/5ybg) | Crystal structure of the GluA2o LBD in complex with glutamate and LY451395 | 分子名称: | ACETATE ION, GLUTAMIC ACID, GLYCEROL, ... | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | 登録日 | 2017-09-04 | 公開日 | 2018-01-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | 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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5ZG3
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![BU of 5zg3 by Molmil](/molmil-images/mine/5zg3) | Crystal structure of the GluA2o LBD in complex with glutamate and TAK-137 | 分子名称: | 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione, ACETATE ION, GLUTAMIC ACID, ... | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | 登録日 | 2018-03-07 | 公開日 | 2019-01-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window. Neuropsychopharmacology, 44, 2019
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5ZG2
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![BU of 5zg2 by Molmil](/molmil-images/mine/5zg2) | Crystal structure of the GluA2o LBD in complex with ZK200775 and Compound-2 | 分子名称: | 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide, ACETATE ION, GLYCEROL, ... | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | 登録日 | 2018-03-07 | 公開日 | 2019-01-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window. Neuropsychopharmacology, 44, 2019
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5ZG1
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![BU of 5zg1 by Molmil](/molmil-images/mine/5zg1) | Crystal structure of the GluA2o LBD in complex with glutamate and Compound-2 | 分子名称: | 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide, GLUTAMIC ACID, GLYCEROL, ... | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | 登録日 | 2018-03-07 | 公開日 | 2019-01-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window. Neuropsychopharmacology, 44, 2019
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5ZG0
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![BU of 5zg0 by Molmil](/molmil-images/mine/5zg0) | Crystal structure of the GluA2o LBD in complex with glutamate and Compound-1 | 分子名称: | 9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione, ACETATE ION, GLUTAMIC ACID, ... | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | 登録日 | 2018-03-07 | 公開日 | 2019-01-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window. Neuropsychopharmacology, 44, 2019
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5ZUN
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![BU of 5zun by Molmil](/molmil-images/mine/5zun) | Crystal structure of human monoacylglycerol lipase in complex with compound 3l | 分子名称: | (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Sogabe, S, Zama, Y, Lane, W, Snell, G. | 登録日 | 2018-05-08 | 公開日 | 2018-10-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Design, Synthesis, and Evaluation of Piperazinyl Pyrrolidin-2-ones as a Novel Series of Reversible Monoacylglycerol Lipase Inhibitors J. Med. Chem., 61, 2018
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5X54
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![BU of 5x54 by Molmil](/molmil-images/mine/5x54) | Crystal structure of the Keap1 Kelch domain in complex with a tetrapeptide | 分子名称: | ACE-GLU-TRP-TRP-TRP, ACETATE ION, Kelch-like ECH-associated protein 1 | 著者 | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | 登録日 | 2017-02-14 | 公開日 | 2017-03-29 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of a Kelch-like ECH-associated protein 1-inhibitory tetrapeptide and its structural characterization Biochem. Biophys. Res. Commun., 486, 2017
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7F3O
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![BU of 7f3o by Molmil](/molmil-images/mine/7f3o) | Crystal structure of the GluA2o LBD in complex with glutamate and TAK-653 | 分子名称: | 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide, ACETATE ION, GLUTAMIC ACID, ... | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | 登録日 | 2021-06-16 | 公開日 | 2021-07-28 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Strictly regulated agonist-dependent activation of AMPA-R is the key characteristic of TAK-653 for robust synaptic responses and cognitive improvement. Sci Rep, 11, 2021
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7JYT
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![BU of 7jyt by Molmil](/molmil-images/mine/7jyt) | hALK in complex with 3-(3-methyl-1H-pyrazol-5-yl)pyridine | 分子名称: | 3-(3-methyl-1H-pyrazol-5-yl)pyridine, ALK tyrosine kinase receptor, GLYCEROL | 著者 | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | 登録日 | 2020-08-31 | 公開日 | 2021-01-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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3CVC
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![BU of 3cvc by Molmil](/molmil-images/mine/3cvc) | Regulation of Protein Function: Crystal Packing Interfaces and Conformational Dimerization | 分子名称: | COPPER (II) ION, MAGNESIUM ION, Plastocyanin | 著者 | Crowley, P.B, Matias, P.M, Mi, H, Firbank, S.J, Banfield, M.J, Dennison, C. | 登録日 | 2008-04-18 | 公開日 | 2008-07-08 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Regulation of protein function: crystal packing interfaces and conformational dimerization. Biochemistry, 47, 2008
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3CVD
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![BU of 3cvd by Molmil](/molmil-images/mine/3cvd) | Regulation of Protein Function: Crystal Packing Interfaces and Conformational Dimerization | 分子名称: | COPPER (I) ION, Plastocyanin, ZINC ION | 著者 | Crowley, P.B, Matias, P.M, Mi, H, Firbank, S.J, Banfield, M.J, Dennison, C. | 登録日 | 2008-04-18 | 公開日 | 2008-07-08 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Regulation of protein function: crystal packing interfaces and conformational dimerization. Biochemistry, 47, 2008
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5SZ9
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![BU of 5sz9 by Molmil](/molmil-images/mine/5sz9) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | 分子名称: | (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | 登録日 | 2016-08-12 | 公開日 | 2016-11-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | 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
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![BU of 5sy2 by Molmil](/molmil-images/mine/5sy2) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | 分子名称: | 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, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | 登録日 | 2016-08-10 | 公開日 | 2016-11-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | 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
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![BU of 5sxn by Molmil](/molmil-images/mine/5sxn) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | 分子名称: | 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, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | 登録日 | 2016-08-09 | 公開日 | 2016-11-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 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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5V19
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![BU of 5v19 by Molmil](/molmil-images/mine/5v19) | |
5H5Q
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![BU of 5h5q by Molmil](/molmil-images/mine/5h5q) | Crystal structure of human GPX4 in complex with GXpep-1 | 分子名称: | GLYCEROL, GXpep-1, Phospholipid hydroperoxide glutathione peroxidase, ... | 著者 | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | 登録日 | 2016-11-09 | 公開日 | 2016-12-07 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | 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
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![BU of 5h7h by Molmil](/molmil-images/mine/5h7h) | Crystal structure of the BCL6 BTB domain in complex with F1324(10-13) | 分子名称: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, F1324 peptide residues 10-13 | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | 登録日 | 2016-11-18 | 公開日 | 2016-12-07 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship. Biochem. Biophys. Res. Commun., 482, 2017
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5H7G
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![BU of 5h7g by Molmil](/molmil-images/mine/5h7g) | Crystal structure of the BCL6 BTB domain in complex with F1324 | 分子名称: | B-cell lymphoma 6 protein, F1324 peptide, SULFATE ION | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | 登録日 | 2016-11-18 | 公開日 | 2016-12-07 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship. Biochem. Biophys. Res. Commun., 482, 2017
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5H5R
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![BU of 5h5r by Molmil](/molmil-images/mine/5h5r) | Crystal structure of human GPX4 in complex with GXpep-2 | 分子名称: | GLYCEROL, GXpep-2, Phospholipid hydroperoxide glutathione peroxidase, ... | 著者 | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | 登録日 | 2016-11-09 | 公開日 | 2016-12-07 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | 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
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![BU of 5h5s by Molmil](/molmil-images/mine/5h5s) | Crystal structure of human GPX4 in complex with GXpep-3 | 分子名称: | GLYCEROL, GXpep-3, Phospholipid hydroperoxide glutathione peroxidase, ... | 著者 | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | 登録日 | 2016-11-09 | 公開日 | 2016-12-07 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 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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5TMK
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![BU of 5tmk by Molmil](/molmil-images/mine/5tmk) | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | 分子名称: | 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, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | 登録日 | 2016-10-13 | 公開日 | 2017-10-18 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | 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
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![BU of 5tmg by Molmil](/molmil-images/mine/5tmg) | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | 分子名称: | 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, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | 登録日 | 2016-10-12 | 公開日 | 2017-10-18 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor To be published
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5T4S
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![BU of 5t4s by Molmil](/molmil-images/mine/5t4s) | Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors | 分子名称: | 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, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Oki, H, Sang, B.C, Lane, W. | 登録日 | 2016-08-30 | 公開日 | 2016-10-26 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Novel approach of fragment-based lead discovery applied to renin inhibitors. Bioorg.Med.Chem., 24, 2016
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