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7OQP
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BU of 7oqp by Molmil
Crystal structure of the human METTL3-METTL14 complex with compound UOZ113
分子名称: ACETATE ION, N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide, N6-adenosine-methyltransferase catalytic subunit, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-06-03
公開日2021-10-20
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
7OQO
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BU of 7oqo by Molmil
Crystal structure of the human METTL3-METTL14 complex with compound UOZ111
分子名称: 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-06-03
公開日2021-10-20
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
8PW9
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Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA1)
分子名称: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol, ACETATE ION, MAGNESIUM ION, ...
著者Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
登録日2023-07-19
公開日2023-11-08
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
8PWA
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BU of 8pwa by Molmil
Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA4)
分子名称: (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7~{H}-purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid, ACETATE ION, MAGNESIUM ION, ...
著者Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
登録日2023-07-19
公開日2023-11-08
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
8PW8
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BU of 8pw8 by Molmil
Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA2)
分子名称: (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ...
著者Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
登録日2023-07-19
公開日2023-11-08
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
8PWB
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BU of 8pwb by Molmil
Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA6)
分子名称: (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{H}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ...
著者Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
登録日2023-07-19
公開日2023-11-08
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
7P8A
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BU of 7p8a by Molmil
Crystal structure of YTHDC1 with compound YLI_DC1_003
分子名称: SULFATE ION, YTH domain-containing protein 1, ~{N},9-dimethylpurin-6-amine
著者Bedi, R.K, Li, Y, Dolbois, A, Caflisch, A.
登録日2021-07-21
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7P8B
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BU of 7p8b by Molmil
Crystal structure of YTHDC1 with compound YLI_DC1_006
分子名称: 9-cyclopropyl-~{N}-methyl-purin-6-amine, SULFATE ION, YTH domain-containing protein 1
著者Bedi, R.K, Li, Y, Dolbois, A, Caflisch, A.
登録日2021-07-21
公開日2021-10-20
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7P87
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Crystal structure of YTHDC1 with compound YLI_DC1_001
分子名称: N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, SULFATE ION, YTH domain-containing protein 1
著者Bedi, R.K, Li, Y, Dolbois, A, Caflisch, A.
登録日2021-07-21
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
5L97
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BU of 5l97 by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 3
分子名称: 2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2B
著者Lolli, G, Marchand, J.-R, Caflisch, A.
登録日2016-06-09
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
5L96
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BU of 5l96 by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 1
分子名称: 1,2-ETHANEDIOL, 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2B
著者Lolli, G, Marchand, J.-R, Caflisch, A.
登録日2016-06-09
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
5L99
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BU of 5l99 by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 6
分子名称: 2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2B
著者Lolli, G, Marchand, J.-R, Caflisch, A.
登録日2016-06-09
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
5L8U
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BU of 5l8u by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 5
分子名称: Bromodomain adjacent to zinc finger domain protein 2B, TRIETHYLENE GLYCOL, ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine
著者Lolli, G, Marchand, J.-R, Caflisch, A.
登録日2016-06-08
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
5L8T
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BU of 5l8t by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 2
分子名称: Bromodomain adjacent to zinc finger domain protein 2B, ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
著者Lolli, G, Marchand, J.-R, Caflisch, A.
登録日2016-06-08
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
5L98
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BU of 5l98 by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 4
分子名称: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, ~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine
著者Lolli, G, Marchand, J.-R, Caflisch, A.
登録日2016-06-09
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.263 Å)
主引用文献Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
7P8F
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BU of 7p8f by Molmil
Crystal structure of YTHDC1 with compound YLI_DC1_008
分子名称: SULFATE ION, YTH domain-containing protein 1, ~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
著者Bedi, R.K, Li, Y, Caflisch, A.
登録日2021-07-21
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7PJA
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BU of 7pja by Molmil
Crystal structure of YTHDC1 with compound PSI_DC1_002
分子名称: 6-methyl-3H-pyridin-2-one, GLYCEROL, SULFATE ION, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-08-23
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7PJB
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BU of 7pjb by Molmil
Crystal structure of YTHDC1 with compound PSI_DC1_004
分子名称: (R)-homoproline, GLYCEROL, SULFATE ION, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-08-23
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7PJP
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Crystal structure of YTHDC1 with compound DHU_DC1_226
分子名称: 5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide, SULFATE ION, YTH domain-containing protein 1
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-08-24
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7PJ7
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BU of 7pj7 by Molmil
Crystal structure of YTHDC1 with compound DHU_DC1_222
分子名称: N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide, SULFATE ION, YTH domain-containing protein 1
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-08-23
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7PJQ
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Crystal structure of YTHDC1 with compound T96
分子名称: DI(HYDROXYETHYL)ETHER, SULFATE ION, YTH domain-containing protein 1, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-08-24
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7PJ9
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Crystal structure of YTHDC1 with compound DHU_DC1_232
分子名称: 5-bromanyl-N-methyl-1H-indazole-3-carboxamide, SULFATE ION, YTH domain-containing protein 1
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-08-23
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7PJ8
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Crystal structure of YTHDC1 with compound DHU_DC1_225
分子名称: N-methyl-1H-indole-4-carboxamide, SULFATE ION, YTH domain-containing protein 1
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-08-23
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
7OGJ
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BU of 7ogj by Molmil
Crystal structure of human METTL1 in complex with SAH
分子名称: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Nai, F, Bedi, R.K, Caflisch, A.
登録日2021-05-06
公開日2021-05-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Small-Molecule Inhibitors of the m7G-RNA Writer METTL1
Acs Bio Med Chem Au, 2023
6HI7
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BU of 6hi7 by Molmil
The ATAD2 bromodomain in complex with compound 10
分子名称: (2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION
著者Sledz, P, Caflisch, A.
登録日2018-08-29
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.743 Å)
主引用文献Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020

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件を2024-06-12に公開中

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