5MME | | CRYSTAL STRUCTURE OF CREBBP BROMODOMAIN COMPLEXD WITH US46C | | Descriptor: | CREB-binding protein, dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate | | Authors: | Zhu, J., Caflisch, A. | | Deposit date: | 2016-12-09 | | Release date: | 2017-12-20 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.35 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
|
|
5EWD | |
6EQ2 | | MTH1 IN COMPLEX WITH FRAGMENT 6 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 1~{H}-imidazo[4,5-b]pyridin-2-amine | | Authors: | Wiedmer, L., Sledz, P., Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ3 | | MTH1 IN COMPLEX WITH FRAGMENT 9 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol, SULFATE ION | | Authors: | Wiedmer, L., Sledz, P., Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ4 | | MTH1 IN COMPLEX WITH FRAGMENT 8 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, SULFATE ION | | Authors: | Wiedmer, L., Sledz, P., Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ5 | | MTH1 IN COMPLEX WITH FRAGMENT 4 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 1H-benzimidazol-2-amine, SULFATE ION | | Authors: | Wiedmer, L., Sledz, P., Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ6 | | MTH1 IN COMPLEX WITH FRAGMENT 1 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 3-pyrrolidin-1-ylquinoxalin-2-amine, ACETATE ION, ... | | Authors: | Wiedmer, L., Sledz, P., Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
6EQ7 | | MTH1 IN COMPLEX WITH FRAGMENT 11 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine, SULFATE ION | | Authors: | Wiedmer, L., Sledz, P., Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
|
|
2MUS | | HADDOCK CALCULATED MODEL OF LIN5001 BOUND TO THE HET-S AMYLOID | | Descriptor: | Heterokaryon incompatibility protein s, 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid | | 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: | 2018-06-13 | | Method: | SOLUTION NMR | | Cite: | Structure-based drug design identifies polythiophenes as antiprion compounds.
Sci Transl Med, 7, 2015
|
|
4D49 | | CRYSTAL STRUCTURE OF COMPUTATIONALLY DESIGNED ARMADILLO REPEAT PROTEINS FOR MODULAR PEPTIDE RECOGNITION. | | Descriptor: | ARMADILLO REPEAT PROTEIN ARM00027, POLY ARG DECAPEPTIDE, ARGININE | | 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: | 2016-11-09 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition.
J.Mol.Biol., 428, 2016
|
|
4D4E | | 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: | 2016-11-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition.
J.Mol.Biol., 428, 2016
|
|
5D7X | |
5E73 | | CRYSTAL STRUCTURE OF BAZ2B BROMODOMAIN IN COMPLEX WITH ACETYLINDOLE COMPOUND UZH47 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide | | Authors: | Lolli, G., Spiliotopoulos, D., Unzue, A., Nevado, C., Caflisch, A. | | Deposit date: | 2015-10-11 | | Release date: | 2015-10-28 | | Last modified: | 2017-05-03 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
J. Med. Chem., 59, 2016
|
|
5E74 | | CRYSTAL STRUCTURE OF BAZ2B BROMODOMAIN IN COMPLEX WITH ACETYLINDOLE COMPOUND UZH50 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide | | Authors: | Lolli, G., Spiliotopoulos, D., Dolbois, A., Nevado, C., Caflisch, A. | | Deposit date: | 2015-10-11 | | Release date: | 2015-10-21 | | Last modified: | 2017-05-03 | | Method: | X-RAY DIFFRACTION (1.783 Å) | | Cite: | The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
J. Med. Chem., 59, 2016
|
|
5EIC | | CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN CREBBP IN COMPLEX WITH AYC | | Descriptor: | CREB-binding protein, 1,2-ETHANEDIOL, 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid | | Authors: | Dong, J., Caflisch, A. | | Deposit date: | 2015-10-29 | | Release date: | 2016-11-16 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.5 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
|
|
5ENG | | CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN CREBBP IN COMPLEX WITH UP39 | | Descriptor: | CREB-binding protein, methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate | | Authors: | Dong, J., Caflisch, A. | | Deposit date: | 2015-11-09 | | Release date: | 2016-11-23 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.3 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
|
|
5EP7 | |
5H85 | |
5MMG | | CRYSTAL STRUCTURE OF CREBBP BROMODOMAIN COMPLEXED WITH UT07C | | Descriptor: | CREB-binding protein, 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone | | Authors: | Zhu, J., Caflisch, A. | | Deposit date: | 2016-12-09 | | Release date: | 2017-12-20 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.23 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
|
|
5MPK | | CRYSTAL STRUCTURE OF CREBBP BROMODOMAIN COMPLEXED WITH DK19 | | Descriptor: | CREB-binding protein, ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide | | Authors: | Zhu, J., Caflisch, A. | | Deposit date: | 2016-12-16 | | Release date: | 2018-01-17 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.9 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
|
|
5MPN | | CRYSTAL STRUCTURE OF CREBBP BROMODOMAIN COMPLEXED WITH FA26 | | Descriptor: | CREB-binding protein, 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone, 1,2-ETHANEDIOL | | Authors: | Zhu, J., Caflisch, A. | | Deposit date: | 2016-12-16 | | Release date: | 2018-01-17 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.23 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
|
|
5NLK | | CRYSTAL STRUCTURE OF CREBBP BROMODOMAIN COMPLEXD WITH US13A | | Descriptor: | CREB-binding protein, ~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide | | Authors: | Zhu, J., Caflisch, A. | | Deposit date: | 2017-04-04 | | Release date: | 2018-02-21 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
ACS Cent Sci, 4, 2018
|
|
5OR8 | | CRYSTAL STRUCTURE OF BAZ2A BROMODOMAIN IN COMPLEX WITH 1,3-DIMETHYL-BENZIMIDAZOLONE COMPOUND 1 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide | | Authors: | Lolli, G., Dalle Vedove, A., Marchand, J.-R., Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 2017
|
|
5ORB | | CRYSTAL STRUCTURE OF BAZ2B BROMODOMAIN IN COMPLEX WITH 1-METHYL-CYCLOPENTAPYRAZOLE COMPOUND 30 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide, 1,2-ETHANEDIOL | | Authors: | Lolli, G., Dalle Vedove, A., Marchand, J.-R., Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 2017
|
|
5OVB | | CRYSTAL STRUCTURE OF HUMAN BRD4(1) BROMODOMAIN IN COMPLEX WITH DR46 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide | | Authors: | Zhu, J., Caflisch, A. | | Deposit date: | 2017-08-28 | | Release date: | 2018-10-10 | | Last modified: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Acs Cent.Sci., 4, 2018
|
|
