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5D7X
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BU of 5d7x by Molmil
Crystal structure of the human BRPF1 bromodomain in complex with XZ08
分子名称: 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one, NITRATE ION, Peregrin
著者Zhu, J, Caflisch, A.
登録日2015-08-14
公開日2016-05-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
J.Med.Chem., 59, 2016
7O2X
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BU of 7o2x by Molmil
Crystal structure of the human METTL3-METTL14 complex with compound T180
分子名称: ACETATE ION, N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide, N6-adenosine-methyltransferase catalytic subunit, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-03-31
公開日2021-04-07
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structure of the human METTL3-METTL14 complex with compound T180
To Be Published
4D49
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BU of 4d49 by Molmil
Crystal structure of computationally designed armadillo repeat proteins for modular peptide recognition.
分子名称: ARGININE, ARMADILLO REPEAT PROTEIN ARM00027, POLY ARG DECAPEPTIDE
著者Reichen, C, Forzani, C, Zhou, T, Parmeggiani, F, Fleishman, S.J, Mittl, P.R.E, Madhurantakam, C, Honegger, A, Ewald, C, Zerbe, O, Baker, D, Caflisch, A, Pluckthun, A.
登録日2014-10-27
公開日2016-01-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition.
J.Mol.Biol., 428, 2016
4D4E
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BU of 4d4e by Molmil
Crystal structure of computationally designed armadillo repeat proteins for modular peptide recognition.
分子名称: ARMADILLO REPEAT PROTEIN ARM00016, GLYCEROL
著者Reichen, C, Forzani, C, Zhou, T, Parmeggiani, F, Fleishman, S.J, Mittl, P.R.E, Madhurantakam, C, Honegger, A, Ewald, C, Zerbe, O, Baker, D, Caflisch, A, Pluckthun, A.
登録日2014-10-28
公開日2016-01-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition.
J.Mol.Biol., 428, 2016
4TWN
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BU of 4twn by Molmil
Human EphA3 Kinase domain in complex with Birb796
分子名称: 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Ephrin type-A receptor 3
著者Dong, J, Caflisch, A.
登録日2014-07-01
公開日2015-05-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.706 Å)
主引用文献Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases.
Acs Med.Chem.Lett., 6, 2015
6FGT
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BU of 6fgt by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 1-methylpyridinone compound 3
分子名称: Bromodomain adjacent to zinc finger domain protein 2B, ~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
著者Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A.
登録日2018-01-11
公開日2018-05-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
8BS4
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BU of 8bs4 by Molmil
Crystal structure of YTHDF1 YTH domain dimer
分子名称: ACETATE ION, GLYCEROL, YTH domain-containing family protein 1
著者Bedi, R.K, Caflisch, A.
登録日2022-11-24
公開日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure of YTHDF1 YTH domain dimer
To Be Published
8BS6
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BU of 8bs6 by Molmil
Crystal structure of YTHDF3 disulfide mutant (closed conformation)
分子名称: YTH domain-containing family protein 3
著者Bedi, R.K, Li, Y, Caflisch, A.
登録日2022-11-24
公開日2023-12-13
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal structure of YTHDF3 disulfide mutant (closed conformation)
To Be Published
8BS5
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BU of 8bs5 by Molmil
Crystal structure of YTHDF3 YTH domain open conformation
分子名称: DI(HYDROXYETHYL)ETHER, L(+)-TARTARIC ACID, YTH domain-containing family protein 3
著者Bedi, R.K, Caflisch, A.
登録日2022-11-24
公開日2023-12-13
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Crystal structure of YTHDF3 YTH domain open conformation
To Be Published
7ACD
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BU of 7acd by Molmil
Crystal structure of the human METTL3-METTL14 complex with compound T30 (UZH1a)
分子名称: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide, ACETATE ION, MAGNESIUM ION, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2020-09-10
公開日2020-10-28
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献METTL3 Inhibitors for Epitranscriptomic Modulation of Cellular Processes.
Chemmedchem, 16, 2021
7BC2
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BU of 7bc2 by Molmil
BAZ2A bromodomain in complex with triazole compound MS04-TN04
分子名称: 2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole, Bromodomain adjacent to zinc finger domain protein 2A
著者Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
登録日2020-12-18
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
6EPV
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BU of 6epv by Molmil
The ATAD2 bromodomain in complex with compound 5
分子名称: (2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION
著者Sledz, P, Caflisch, A.
登録日2017-10-12
公開日2018-10-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.793 Å)
主引用文献Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
6EPX
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BU of 6epx by Molmil
The ATAD2 bromodomain in complex with compound 3
分子名称: (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION
著者Sledz, P, Caflisch, A.
登録日2017-10-12
公開日2018-10-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
6EPU
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BU of 6epu by Molmil
The ATAD2 bromodomain in complex with compound 2
分子名称: (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION
著者Sledz, P, Caflisch, A.
登録日2017-10-12
公開日2018-10-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
5H85
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BU of 5h85 by Molmil
Crystal structure of the bromodomain of human CREBBP in complex with UO37D
分子名称: CREB-binding protein, methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
著者Dong, J, Caflisch, A.
登録日2015-12-23
公開日2017-01-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
9QIU
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BU of 9qiu by Molmil
Crystal structure of YTHDF2 in complex with compound 13 (AI-DF2-56)
分子名称: 3-sulfanyl-1,2,4-triazin-5-ol, GLYCEROL, SULFATE ION, ...
著者Nai, F, Invernizzi, A, Caflisch, A.
登録日2025-03-17
公開日2025-07-09
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Discovery of YTHDF2 Ligands by Fragment-Based Design
Acs Bio Med Chem Au, 2025
9QEM
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BU of 9qem by Molmil
Crystal structure of YTHDF2 in complex with compound 3 (AI-DF2-11)
分子名称: 5-[[(3-methoxyphenyl)amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione, CHLORIDE ION, GLYCEROL, ...
著者Nai, F, Invernizzi, A, Caflisch, A.
登録日2025-03-10
公開日2025-07-09
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Discovery of YTHDF2 Ligands by Fragment-Based Design
Acs Bio Med Chem Au, 2025
9QEO
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BU of 9qeo by Molmil
Crystal structure of YTHDF2 in complex with compound 5 (AI-DF2-36)
分子名称: 2-(methylamino)pyridine-3-carboxamide, CHLORIDE ION, GLYCEROL, ...
著者Nai, F, Invernizzi, A, Caflisch, A.
登録日2025-03-10
公開日2025-07-09
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Discovery of YTHDF2 Ligands by Fragment-Based Design
Acs Bio Med Chem Au, 2025
9QFL
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BU of 9qfl by Molmil
Crystal structure of YTHDF2 in complex with compound 15 (AI-DF2-68)
分子名称: 6-sulfanylidene-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one, GLYCEROL, SULFATE ION, ...
著者Nai, F, Invernizzi, A, Caflisch, A.
登録日2025-03-11
公開日2025-07-09
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of YTHDF2 Ligands by Fragment-Based Design
Acs Bio Med Chem Au, 2025
9QEL
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BU of 9qel by Molmil
Crystal structure of YTHDF2 in complex with compound 4 (AI-DF2-13)
分子名称: 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE, SULFATE ION, YTH domain-containing family protein 2
著者Nai, F, Invernizzi, A, Caflisch, A.
登録日2025-03-10
公開日2025-07-09
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Discovery of YTHDF2 Ligands by Fragment-Based Design
Acs Bio Med Chem Au, 2025
2MUS
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BU of 2mus by Molmil
HADDOCK calculated model of LIN5001 bound to the HET-s amyloid
分子名称: 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid, Heterokaryon incompatibility protein s
著者Hermann, U.S, Schuetz, A.K, Shirani, H, Saban, D, Nuvolone, M, Huang, D.H, Li, B, Ballmer, B, Aslund, A.K.O, Mason, J.J, Rushing, E, Budka, H, Hammarstrom, P, Bockmann, A, Caflisch, A, Meier, B.H, Nilsson, P.K.R, Hornemann, S, Aguzzi, A.
登録日2014-09-16
公開日2017-02-01
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Structure-based drug design identifies polythiophenes as antiprion compounds.
Sci Transl Med, 7, 2015
6YM2
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BU of 6ym2 by Molmil
Crystal structure of YTHDC1 with compound ADO_AC_25
分子名称: SULFATE ION, YTHDC1, ~{N},9-dimethylpurin-6-amine
著者Bedi, R.K, Li, Y, Dolbois, A, Wiedmer, L, Caflisch, A.
登録日2020-04-07
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of YTHDC1 with compound ADO_AC_25
To Be Published
7B7G
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BU of 7b7g by Molmil
BAZ2A bromodomain in complex with compounds MS04 and B11
分子名称: 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine, 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A
著者Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
登録日2020-12-10
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.428 Å)
主引用文献Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
7B82
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BU of 7b82 by Molmil
BAZ2A bromodomain in complex with triazole compound MS04-TN03
分子名称: (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A
著者Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
登録日2020-12-12
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
7B7I
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BAZ2A bromodomain in complex with triazole compound MS04-TN02
分子名称: 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A
著者Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
登録日2020-12-10
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022

238582

件を2025-07-09に公開中

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