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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
Descriptor: 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one, NITRATE ION, Peregrin
Authors:Zhu, J, Caflisch, A.
Deposit date:2015-08-14
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.35 Å)
Cite: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
Descriptor: 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, ...
Authors:Bedi, R.K, Huang, D, Caflisch, A.
Deposit date:2021-03-31
Release date:2021-04-07
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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.
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
4TWN
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BU of 4twn by Molmil
Human EphA3 Kinase domain in complex with Birb796
Descriptor: 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
Authors:Dong, J, Caflisch, A.
Deposit date:2014-07-01
Release date:2015-05-13
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.706 Å)
Cite: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
Descriptor: Bromodomain adjacent to zinc finger domain protein 2B, ~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Authors:Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A.
Deposit date:2018-01-11
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: ACETATE ION, GLYCEROL, YTH domain-containing family protein 1
Authors:Bedi, R.K, Caflisch, A.
Deposit date:2022-11-24
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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)
Descriptor: YTH domain-containing family protein 3
Authors:Bedi, R.K, Li, Y, Caflisch, A.
Deposit date:2022-11-24
Release date:2023-12-13
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite: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
Descriptor: DI(HYDROXYETHYL)ETHER, L(+)-TARTARIC ACID, YTH domain-containing family protein 3
Authors:Bedi, R.K, Caflisch, A.
Deposit date:2022-11-24
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.49 Å)
Cite: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)
Descriptor: 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, ...
Authors:Bedi, R.K, Huang, D, Caflisch, A.
Deposit date:2020-09-10
Release date:2020-10-28
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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
Descriptor: 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
Authors:Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G.
Deposit date:2020-12-18
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: (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
Authors:Sledz, P, Caflisch, A.
Deposit date:2017-10-12
Release date:2018-10-31
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.793 Å)
Cite: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
Descriptor: (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION
Authors:Sledz, P, Caflisch, A.
Deposit date:2017-10-12
Release date:2018-10-31
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.84 Å)
Cite: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
Descriptor: (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION
Authors:Sledz, P, Caflisch, A.
Deposit date:2017-10-12
Release date:2018-10-31
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
Descriptor: CREB-binding protein, methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
Authors:Dong, J, Caflisch, A.
Deposit date:2015-12-23
Release date:2017-01-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.701 Å)
Cite: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)
Descriptor: 3-sulfanyl-1,2,4-triazin-5-ol, GLYCEROL, SULFATE ION, ...
Authors:Nai, F, Invernizzi, A, Caflisch, A.
Deposit date:2025-03-17
Release date:2025-07-09
Method:X-RAY DIFFRACTION (2.46 Å)
Cite: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)
Descriptor: 5-[[(3-methoxyphenyl)amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione, CHLORIDE ION, GLYCEROL, ...
Authors:Nai, F, Invernizzi, A, Caflisch, A.
Deposit date:2025-03-10
Release date:2025-07-09
Method:X-RAY DIFFRACTION (2.26 Å)
Cite: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)
Descriptor: 2-(methylamino)pyridine-3-carboxamide, CHLORIDE ION, GLYCEROL, ...
Authors:Nai, F, Invernizzi, A, Caflisch, A.
Deposit date:2025-03-10
Release date:2025-07-09
Method:X-RAY DIFFRACTION (1.98 Å)
Cite: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)
Descriptor: 6-sulfanylidene-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one, GLYCEROL, SULFATE ION, ...
Authors:Nai, F, Invernizzi, A, Caflisch, A.
Deposit date:2025-03-11
Release date:2025-07-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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)
Descriptor: 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE, SULFATE ION, YTH domain-containing family protein 2
Authors:Nai, F, Invernizzi, A, Caflisch, A.
Deposit date:2025-03-10
Release date:2025-07-09
Method:X-RAY DIFFRACTION (1.86 Å)
Cite: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
Descriptor: 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid, Heterokaryon incompatibility protein s
Authors: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.
Deposit date:2014-09-16
Release date:2017-02-01
Last modified:2024-05-01
Method:SOLUTION NMR
Cite: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
Descriptor: SULFATE ION, YTHDC1, ~{N},9-dimethylpurin-6-amine
Authors:Bedi, R.K, Li, Y, Dolbois, A, Wiedmer, L, Caflisch, A.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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
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

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