Author results

5O1A
  • Download 5o1a
  • View 5o1a
Molmil generated image of 5o1a
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB240
Descriptor:Cellular tumor antigen p53, ZINC ION, [3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone, ...
Authors:Joerger, A.C., Bauer, M.R., Baud, M.G.J., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1B
  • Download 5o1b
  • View 5o1b
Molmil generated image of 5o1b
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB84
Descriptor:Cellular tumor antigen p53, ZINC ION, 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol, ...
Authors:Joerger, A.C., Bauer, M.R., Baud, M.G.J., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1C
  • Download 5o1c
  • View 5o1c
Molmil generated image of 5o1c
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB184
Descriptor:Cellular tumor antigen p53, ZINC ION, 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
Authors:Joerger, A.C., Baud, M.G.J., Bauer, M.R., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1D
  • Download 5o1d
  • View 5o1d
Molmil generated image of 5o1d
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB481
Descriptor:Cellular tumor antigen p53, ZINC ION, 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid, ...
Authors:Joerger, A.C., Bauer, M.R., Baud, M.G.J., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1E
  • Download 5o1e
  • View 5o1e
Molmil generated image of 5o1e
P53 CANCER MUTANT Y220C IM COMPLEX WITH COMPOUND MB577
Descriptor:Cellular tumor antigen p53, ZINC ION, 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid, ...
Authors:Joerger, A.C., Baud, M.G.J., Bauer, M.R., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1F
  • Download 5o1f
  • View 5o1f
Molmil generated image of 5o1f
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB582
Descriptor:Cellular tumor antigen p53, ZINC ION, 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
Authors:Joerger, A.C., Bauer, M.R., Baud, M.G.J., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1G
  • Download 5o1g
  • View 5o1g
Molmil generated image of 5o1g
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB487
Descriptor:Cellular tumor antigen p53, ZINC ION, 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid, ...
Authors:Joerger, A.C., Baud, M.G.J., Bauer, M.R., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1H
  • Download 5o1h
  • View 5o1h
Molmil generated image of 5o1h
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB539
Descriptor:Cellular tumor antigen p53, ZINC ION, 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid, ...
Authors:Joerger, A.C., Bauer, M.R., Baud, M.G.J., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5O1I
  • Download 5o1i
  • View 5o1i
Molmil generated image of 5o1i
P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB710
Descriptor:Cellular tumor antigen p53, ZINC ION, 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid, ...
Authors:Joerger, A.C., Baud, M.G.J., Bauer, M.R., Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
5G4O
  • Download 5g4o
  • View 5g4o
Molmil generated image of 5g4o
CRYSTAL STRUCTURE OF THE P53 CANCER MUTANT Y220C IN COMPLEX WITH A TRIFLUORINATED DERIVATIVE OF THE SMALL MOLECULE STABILIZER PHIKAN083
Descriptor:CELLULAR TUMOR ANTIGEN P53, ZINC ION, N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine
Authors:Joerger, A.C., Bauer, M., Baud, M.G.J., Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
4BKS
  • Download 4bks
  • View 4bks
Molmil generated image of 4bks
VON HIPPEL LINDAU PROTEIN:ELONGINB:ELONGINC COMPLEX, IN COMPLEX WITH (2S,4R)-1-ETHANOYL-N-[[4-(1,3-OXAZOL-5-YL)PHENYL]METHYL]-4-OXIDANYL-PYRROLIDINE-2-CARBOXAMIDE
Descriptor:TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, VON HIPPEL-LINDAU DISEASE TUMOR SUPPRESSOR, ...
Authors:Van Molle, I., Dias, D.M., Baud, M., Galdeano, C., Geraldes, C.F.G.C., Ciulli, A.
Deposit date:2013-04-29
Release date:2013-11-27
Last modified:2014-01-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Is NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions?
Acs Med.Chem.Lett., 5, 2014
4BKT
  • Download 4bkt
  • View 4bkt
Molmil generated image of 4bkt
VON HIPPEL LINDAU PROTEIN:ELONGINB:ELONGINC COMPLEX, IN COMPLEX WITH (2S,4R)-N-METHYL-1-[2-(3-METHYL-1,2-OXAZOL-5-YL)ETHANOYL]-4-OXIDANYL-PYRROLIDINE-2-CARBOXAMIDE
Descriptor:TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, VON HIPPEL-LINDAU DISEASE TUMOR SUPPRESSOR, ...
Authors:Van Molle, I., Dias, D.M., Baud, M., Galdeano, C., Geraldes, C.F.G.C., Ciulli, A.
Deposit date:2013-04-29
Release date:2013-11-27
Last modified:2017-07-12
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Is NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions?
Acs Med.Chem.Lett., 5, 2014
5AOJ
  • Download 5aoj
  • View 5aoj
Molmil generated image of 5aoj
STRUCTURE OF THE P53 CANCER MUTANT Y220C IN COMPLEX WITH 2-HYDROXY-3, 5-DIIODO-4-(1H-PYRROL-1-YL)BENZOIC ACID
Descriptor:CELLULAR TUMOR ANTIGEN P53, 2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid, ZINC ION, ...
Authors:Joerger, A.C., Baud, M.G., Bauer, M.R., Fersht, A.R.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5AB9
  • Download 5ab9
  • View 5ab9
Molmil generated image of 5ab9
STRUCTURE OF THE P53 CANCER MUTANT Y220C WITH BOUND SMALL MOLECULE 7- ETHYL-3-(PIPERIDIN-4-YL)-1H-INDOLE
Descriptor:CELLULAR TUMOR ANTIGEN P53, ZINC ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Joerger, A.C.
Deposit date:2015-08-04
Release date:2015-12-16
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5ABA
  • Download 5aba
  • View 5aba
Molmil generated image of 5aba
STRUCTURE OF THE P53 CANCER MUTANT Y220C WITH BOUND SMALL-MOLECULE STABILIZER PHIKAN5149
Descriptor:CELLULAR TUMOR ANTIGEN P53, ZINC ION, 1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol]
Authors:Joerger, A.C.
Deposit date:2015-08-04
Release date:2015-12-16
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5AOI
  • Download 5aoi
  • View 5aoi
Molmil generated image of 5aoi
STRUCTURE OF THE P53 CANCER MUTANT Y220C IN COMPLEX WITH AN INDOLE- BASED SMALL MOLECULE
Descriptor:CELLULAR TUMOR ANTIGEN P53, ZINC ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Joerger, A.C., Wilcken, R.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5AOK
  • Download 5aok
  • View 5aok
Molmil generated image of 5aok
STRUCTURE OF THE P53 CANCER MUTANT Y220C WITH BOUND SMALL MOLECULE PHIKAN7099
Descriptor:CELLULAR TUMOR ANTIGEN P53, ZINC ION, GLYCEROL, ...
Authors:Joerger, A.C.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5AOL
  • Download 5aol
  • View 5aol
Molmil generated image of 5aol
STRUCTURE OF THE P53 CANCER MUTANT Y220C WITH BOUND 3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
Descriptor:CELLULAR TUMOR ANTIGEN P53, 3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, ZINC ION
Authors:Joerger, A.C., Harbrecht, H.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5AOM
  • Download 5aom
  • View 5aom
Molmil generated image of 5aom
STRUCTURE OF THE P53 CANCER MUTANT Y220C WITH BOUND SMALL MOLECULE PHIKAN883
Descriptor:CELLULAR TUMOR ANTIGEN P53, N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide, GLYCEROL, ...
Authors:Joerger, A.C., Boeckler, F.M., Wilcken, R.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5G4M
  • Download 5g4m
  • View 5g4m
Molmil generated image of 5g4m
CRYSTAL STRUCTURE OF THE P53 CANCER MUTANT Y220C IN COMPLEX WITH A MONOFLUORINATED DERIVATIVE OF THE SMALL MOLECULE STABILIZER PHIKAN083
Descriptor:CELLULAR TUMOR ANTIGEN P53, ZINC ION, 1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, ...
Authors:Joerger, A.C., Bauer, M.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
5G4N
  • Download 5g4n
  • View 5g4n
Molmil generated image of 5g4n
CRYSTAL STRUCTURE OF THE P53 CANCER MUTANT Y220C IN COMPLEX WITH A DIFLUORINATED DERIVATIVE OF THE SMALL MOLECULE STABILIZER PHIKAN083
Descriptor:CELLULAR TUMOR ANTIGEN P53, ZINC ION, 1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, ...
Authors:Joerger, A.C., Bauer, M., Jones, R.N., Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
5O38
  • Download 5o38
  • View 5o38
Molmil generated image of 5o38
HUMAN BRD2(BD2) MUTANT IN FREE FORM
Descriptor:Bromodomain-containing protein 2, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, CHLORIDE ION, ...
Authors:Chan, K.-H., Runcie, A.C., Ciulli, A.
Deposit date:2017-05-23
Release date:2018-02-14
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O39
  • Download 5o39
  • View 5o39
Molmil generated image of 5o39
HUMAN BRD2(BD2) MUTANT IN COMPLEX WITH ME
Descriptor:Bromodomain-containing protein 2, methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate, CHLORIDE ION, ...
Authors:Runcie, A.C., Chan, K.-H., Ciulli, A.
Deposit date:2017-05-23
Release date:2018-02-14
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3A
  • Download 5o3a
  • View 5o3a
Molmil generated image of 5o3a
HUMAN BRD2(BD2) MUTANT IN COMPLEX WITH ET
Descriptor:Bromodomain-containing protein 2, methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Authors:Chan, K.-H., Runcie, A.C., Ciulli, A.
Deposit date:2017-05-23
Release date:2018-02-14
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3B
  • Download 5o3b
  • View 5o3b
Molmil generated image of 5o3b
HUMAN BRD2(BD2) MUTANT IN COMPLEX WITH AL
Descriptor:Bromodomain-containing protein 2, methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
Authors:Runcie, A.C., Chan, K.-H., Ciulli, A.
Deposit date:2017-05-23
Release date:2018-02-14
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
<12>