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9F77
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BU of 9f77 by Molmil
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 27-TND19
Descriptor: 4-ethanoyl-~{N}-[(1~{S},2~{R})-2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]cyclohexyl]-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A
Authors:Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G.
Deposit date:2024-05-03
Release date:2025-05-14
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Unusual backfolded binding poses of BAZ2A bromodomain binders
To Be Published
7BIK
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BU of 7bik by Molmil
Crystal structure of YTHDF2 in complex with m6Am
Descriptor: (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol, GLYCEROL, SULFATE ION, ...
Authors:Wang, X, Caflisch, A.
Deposit date:2021-01-12
Release date:2021-11-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of YTHDF2 in complex with m6Am
To Be Published
7BLD
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BU of 7bld by Molmil
BAZ2A bromodomain in complex with compound UZH23
Descriptor: 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A
Authors:Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G.
Deposit date:2021-01-18
Release date:2022-03-02
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
7BLA
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BU of 7bla by Molmil
BAZ2A bromodomain in complex with TP-238 chemical probe
Descriptor: 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine, Bromodomain adjacent to zinc finger domain protein 2A
Authors:Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G.
Deposit date:2021-01-18
Release date:2022-03-02
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (1.086 Å)
Cite:Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
7BLB
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BU of 7blb by Molmil
BAZ2A bromodomain in complex with GSK4027 chemical probe
Descriptor: 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Bromodomain adjacent to zinc finger domain protein 2A
Authors:Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G.
Deposit date:2021-01-18
Release date:2022-03-02
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
7BL9
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BU of 7bl9 by Molmil
BAZ2A bromodomain in complex with GSK2801 chemical probe
Descriptor: 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2A
Authors:Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G.
Deposit date:2021-01-18
Release date:2022-03-02
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Reevaluation of bromodomain ligands targeting BAZ2A.
Protein Sci., 32, 2023
5HCL
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BU of 5hcl by Molmil
Crystal Structure of the first bromodomain of BRD4 in complex with DMA
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N},~{N}-dimethylethanamide
Authors:Dong, J, Weber, F.E, Caflisch, A.
Deposit date:2016-01-04
Release date:2017-01-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment.
Sci Rep, 7, 2017
4D49
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BU of 4d49 by Molmil
Crystal structure of computationally designed armadillo repeat proteins for modular peptide recognition.
Descriptor: ARGININE, ARMADILLO REPEAT PROTEIN ARM00027, POLY ARG DECAPEPTIDE
Authors: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.
Deposit date:2014-10-27
Release date:2016-01-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.09 Å)
Cite: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.
Descriptor: ARMADILLO REPEAT PROTEIN ARM00016, GLYCEROL
Authors: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.
Deposit date:2014-10-28
Release date:2016-01-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition.
J.Mol.Biol., 428, 2016
7B7G
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BU of 7b7g by Molmil
BAZ2A bromodomain in complex with compounds MS04 and B11
Descriptor: 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
Authors:Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
Deposit date:2020-12-10
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.428 Å)
Cite: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
Descriptor: (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
Authors:Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
Deposit date:2020-12-12
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
7B7I
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BU of 7b7i by Molmil
BAZ2A bromodomain in complex with triazole compound MS04-TN02
Descriptor: 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
Authors:Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
Deposit date:2020-12-10
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
7B7B
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BU of 7b7b by Molmil
BAZ2A bromodomain in complex with triazole compound MS04
Descriptor: 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A
Authors:Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
Deposit date:2020-12-10
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
4G2F
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BU of 4g2f by Molmil
Human EphA3 kinase domain in complex with compound 7
Descriptor: 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one, EPH receptor A3
Authors:Dong, J, Caflisch, A.
Deposit date:2012-07-12
Release date:2012-10-24
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics.
ACS MED.CHEM.LETT., 3, 2012
4GK3
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BU of 4gk3 by Molmil
Human EphA3 Kinase domain in complex with ligand 87
Descriptor: 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3
Authors:Dong, J, Caflisch, A.
Deposit date:2012-08-10
Release date:2013-01-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
4GK2
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BU of 4gk2 by Molmil
Human EphA3 Kinase domain in complex with ligand 66
Descriptor: 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3
Authors:Dong, J, Caflisch, A.
Deposit date:2012-08-10
Release date:2013-01-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.195 Å)
Cite:Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
4GK4
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BU of 4gk4 by Molmil
Human EphA3 Kinase domain in complex with ligand 90
Descriptor: 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3
Authors:Dong, J, Caflisch, A.
Deposit date:2012-08-10
Release date:2013-01-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
4TQN
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BU of 4tqn by Molmil
Crystal structure of the bromodomain of human CREBBP in complex with UL04
Descriptor: 1,2-ETHANEDIOL, 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid, CREB-binding protein
Authors:Dong, J, Caflisch, A.
Deposit date:2014-06-11
Release date:2015-06-24
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of CREBBP Bromodomain Inhibitors by High-Throughput Docking and Hit Optimization Guided by Molecular Dynamics.
J.Med.Chem., 59, 2016
8PWA
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BU of 8pwa by Molmil
Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA4)
Descriptor: (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, ...
Authors:Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
Deposit date:2023-07-19
Release date:2023-11-08
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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)
Descriptor: (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, ...
Authors:Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
Deposit date:2023-07-19
Release date:2023-11-08
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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)
Descriptor: (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, ...
Authors:Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
Deposit date:2023-07-19
Release date:2023-11-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
8PW9
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BU of 8pw9 by Molmil
Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA1)
Descriptor: (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, ...
Authors:Bedi, R.K, Etheve-Quelquejeu, M, Caflisch, A.
Deposit date:2023-07-19
Release date:2023-11-08
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The catalytic mechanism of the RNA methyltransferase METTL3.
Elife, 12, 2024
7Z7F
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BU of 7z7f by Molmil
Crystal structure of YTHDF2 with compound YLI_DC1_005
Descriptor: CHLORIDE ION, GLYCEROL, SULFATE ION, ...
Authors:Nai, F, Li, Y, Dolbois, A, Caflisch, A.
Deposit date:2022-03-15
Release date:2022-03-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
7Z7B
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BU of 7z7b by Molmil
Crystal structure of YTHDF2 with compound YLI_DC1_003
Descriptor: CHLORIDE ION, GLYCEROL, SULFATE ION, ...
Authors:Nai, F, Li, Y, Dolbois, A, Caflisch, A.
Deposit date:2022-03-15
Release date:2022-06-22
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
7Z54
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BU of 7z54 by Molmil
Crystal structure of YTHDF2 with compound YLI_DC1_006
Descriptor: 9-cyclopropyl-~{N}-methyl-purin-6-amine, CHLORIDE ION, GLYCEROL, ...
Authors:Nai, F, Li, Y, Dolbois, A, Caflisch, A.
Deposit date:2022-03-07
Release date:2022-06-22
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022

239149

数据于2025-07-23公开中

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