7MD2
 
 | | The F1 region of ammocidin-bound Saccharomyces cerevisiae ATP synthase | | 分子名称: | (3~{E},5~{Z},7~{E},9~{R},10~{S},11~{E},13~{E},15~{E},17~{R},18~{S},20~{S})-20-[(1~{R})-1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-3-methoxy-6-(3-methoxypropyl)-5-methyl-2,4-bis(oxidanyl)oxan-2-yl]ethyl]-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase subunit alpha, ... | | 著者 | Guo, H, Rubinstein, J.L. | | 登録日 | 2021-04-03 | | 公開日 | 2021-08-11 | | 最終更新日 | 2025-05-28 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | A Family of Glycosylated Macrolides Selectively Target Energetic Vulnerabilities in Leukemia
Biorxiv, 2021
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7QVL
 | | OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | | 分子名称: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | | 著者 | Breed, J. | | 登録日 | 2022-01-21 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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5DTF
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4ZP5
 | | MAP4K4 in complex with inhibitor | | 分子名称: | 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide, Mitogen-activated protein kinase kinase kinase kinase 4 | | 著者 | Liu, S. | | 登録日 | 2015-05-07 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Structure of MAP4K4 complex
To Be Published
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9NFB
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9FKR
 | | KAT6A IN COMPLEX WITH SMALL MOLECULE INHIBITOR BAY-184 | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide, Histone acetyltransferase KAT6A, ... | | 著者 | Hillig, R.C, Puetter, V. | | 登録日 | 2024-06-04 | | 公開日 | 2024-11-06 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Discovery and Characterization of BAY-184: A New Potent and Selective Acylsulfonamide-Benzofuran In Vivo -Active KAT6AB Inhibitor.
J.Med.Chem., 67, 2024
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9CJ0
 | | The High-Resolution Structure of a Variable Lymphocyte Receptor from Petromyzon marinus Capable of Binding to the Brain Extracellular Matrix | | 分子名称: | 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID, SULFATE ION, Variable Lymphocyte Receptor | | 著者 | Appelt, E.A, Thoden, J.B, Shusta, E.V, Holden, H.M. | | 登録日 | 2024-07-05 | | 公開日 | 2024-07-31 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | The High-Resolution Structure of a Variable Lymphocyte Receptor From Petromyzon marinus Capable of Binding to the Brain Extracellular Matrix.
Proteins, 93, 2025
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7ZPR
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6THZ
 | | IRAK4 IN COMPLEX WITH inhibitor | | 分子名称: | 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Degorce, S.L. | | 登録日 | 2019-11-21 | | 公開日 | 2020-10-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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5U9A
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7ZI1
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor | | 分子名称: | Deoxycytidine kinase, N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | | 著者 | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | 登録日 | 2022-04-07 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI9
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0624 inhibitor | | 分子名称: | 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | 著者 | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | 登録日 | 2022-04-07 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI5
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor | | 分子名称: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | | 著者 | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | 登録日 | 2022-04-07 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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8OE2
 | | Structure of hyperstable haloalkane dehalogenase variant DhaA223 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | | 著者 | Marek, M. | | 登録日 | 2023-03-10 | | 公開日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Advancing Enzyme's Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning.
Acs Catalysis, 13, 2023
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7ZI2
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor | | 分子名称: | Deoxycytidine kinase, N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | | 著者 | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | 登録日 | 2022-04-07 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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6WBJ
 | | High resolution crystal structure of mRECK(CC4) in fusion with engineered MBP | | 分子名称: | GLYCEROL, Maltodextrin-binding protein,Reversion-inducing cysteine-rich protein with Kazal motifs fusion, SULFATE ION, ... | | 著者 | Chang, T.H, Hsieh, F.L, Gabelli, S.B, Nathans, J. | | 登録日 | 2020-03-26 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.651 Å) | | 主引用文献 | Structure of the RECK CC domain, an evolutionary anomaly.
Proc.Natl.Acad.Sci.USA, 117, 2020
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9FL8
 | | Stapled peptide bound to NOT9-NOT1 complex | | 分子名称: | 1,4-BUTANEDIOL, CCR4-NOT transcription complex subunit 1, CCR4-NOT transcription complex subunit 9, ... | | 著者 | Pal, S, Schmeing, S, Gasper, R, t Hart, P. | | 登録日 | 2024-06-04 | | 公開日 | 2025-01-29 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | Stapled Peptides as Inhibitors of mRNA Deadenylation.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7ZIA
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0634 inhibitor | | 分子名称: | 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | 著者 | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | | 登録日 | 2022-04-07 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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9F8B
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 7n | | 分子名称: | (4~{a}~{R},8~{a}~{S})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one, 1,2-ETHANEDIOL, Monoglyceride lipase, ... | | 著者 | Kuhn, B, Ritter, M, Hornsperger, B, Bell, C, Kocer, B, Rombach, D, Richter, H, Grether, U, Gobbi, L, Kuratli, M, Collin, L, Benz, J. | | 登録日 | 2024-05-06 | | 公開日 | 2025-01-22 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
J.Med.Chem., 67, 2024
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7QPV
 | | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | | 分子名称: | 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Leonard, P.M, Langgard, M. | | 登録日 | 2022-01-05 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
To Be Published
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8CTB
 | | Human PRMT5:MEP50 structure with Fragment 3 and MTA Bound | | 分子名称: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 7-chloro-1-methyl-1H-benzimidazol-2-amine, Methylosome protein 50, ... | | 著者 | Gunn, R.J, Lawson, J.D, Smith, C.R. | | 登録日 | 2022-05-13 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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7ME4
 | | Structure of the extracellular WNT-binding module in Drosophila Ror2/Nrk | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PALMITOLEIC ACID, Tyrosine-protein kinase transmembrane receptor Ror2 | | 著者 | Mendrola, J.M, Shi, F, Perry, K, Stayrook, S.E, Lemmon, M.A. | | 登録日 | 2021-04-06 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | ROR and RYK extracellular region structures suggest that receptor tyrosine kinases have distinct WNT-recognition modes.
Cell Rep, 37, 2021
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3I0W
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7QPQ
 | | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | | 分子名称: | 2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Leonard, P.M, Langgard, M. | | 登録日 | 2022-01-05 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
To Be Published
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7QQ4
 | | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | | 分子名称: | 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Leonard, P.M, Langgard, M. | | 登録日 | 2022-01-06 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
To Be Published
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