Author results

5MME
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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
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CRYSTAL STRUCTURE OF THE HUMAN BRPF1 BROMODOMAIN IN COMPLEX WITH SEED18
Descriptor:Peregrin, 4-phenylpyridine, NITRATE ION
Authors:Zhu, J., Caflisch, A.
Deposit date:2015-11-20
Release date:2016-05-25
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
J.Med.Chem., 59, 2016
6EQ2
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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
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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
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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
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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
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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
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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
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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
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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
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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
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CRYSTAL STRUCTURE OF THE HUMAN BRPF1 BROMODOMAIN IN COMPLEX WITH XZ08
Descriptor:Peregrin, NITRATE ION, 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
Authors:Zhu, J., Caflisch, A.
Deposit date:2015-08-14
Release date:2016-05-25
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
5E73
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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
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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
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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
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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
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CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN CREBBP IN COMPLEX WITH UN32
Descriptor:CREB-binding protein, 3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
Authors:Dong, J., Caflisch, A.
Deposit date:2015-11-11
Release date:2016-11-23
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.198 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
5H85
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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:2018-10-10
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
5MMG
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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
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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
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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
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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
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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
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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
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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