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5O1D
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BU of 5o1d by Molmil
p53 cancer mutant Y220C in complex with compound MB481
Descriptor: 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
Authors:Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
5O1C
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BU of 5o1c by Molmil
p53 cancer mutant Y220C in complex with compound MB184
Descriptor: 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, ZINC ION
Authors:Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
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BU of 5o1i by Molmil
p53 cancer mutant Y220C in complex with compound MB710
Descriptor: 1,2-ETHANEDIOL, 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid, Cellular tumor antigen p53, ...
Authors:Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
5O1F
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BU of 5o1f by Molmil
p53 cancer mutant Y220C in complex with compound MB582
Descriptor: 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, ZINC ION
Authors:Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
5O1E
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BU of 5o1e by Molmil
p53 cancer mutant Y220C im complex with compound MB577
Descriptor: 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
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
5O1A
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BU of 5o1a by Molmil
p53 cancer mutant Y220C in complex with compound MB240
Descriptor: Cellular tumor antigen p53, GLYCEROL, ZINC ION, ...
Authors:Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
5O1H
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BU of 5o1h by Molmil
p53 cancer mutant Y220C in complex with compound MB539
Descriptor: 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
Authors:Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
5O1B
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BU of 5o1b by Molmil
p53 cancer mutant Y220C in complex with compound MB84
Descriptor: 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol, Cellular tumor antigen p53, GLYCEROL, ...
Authors:Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
5O1G
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BU of 5o1g by Molmil
p53 cancer mutant Y220C in complex with compound MB487
Descriptor: 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
Authors:Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R.
Deposit date:2017-05-18
Release date:2018-05-09
Last modified:2024-01-17
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
8CG7
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BU of 8cg7 by Molmil
Structure of p53 cancer mutant Y220C with arylation at Cys182 and Cys277
Descriptor: 1,2-ETHANEDIOL, Cellular tumor antigen p53, ZINC ION
Authors:Balourdas, D.I, Pichon, M.M, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-02-03
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Structure-Reactivity Studies of 2-Sulfonylpyrimidines Allow Selective Protein Arylation.
Bioconjug.Chem., 34, 2023
8A31
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BU of 8a31 by Molmil
p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC694
Descriptor: 4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
Authors:Balourdas, D.I, Stephenson Clarke, J.R, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2022-06-06
Release date:2022-11-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Discovery of Nanomolar-Affinity Pharmacological Chaperones Stabilizing the Oncogenic p53 Mutant Y220C.
Acs Pharmacol Transl Sci, 5, 2022
8A32
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BU of 8a32 by Molmil
p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC769
Descriptor: 1,2-ETHANEDIOL, 4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid, Cellular tumor antigen p53, ...
Authors:Balourdas, D.I, Stephenson Clarke, J.R, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2022-06-06
Release date:2022-11-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Discovery of Nanomolar-Affinity Pharmacological Chaperones Stabilizing the Oncogenic p53 Mutant Y220C.
Acs Pharmacol Transl Sci, 5, 2022
5G4O
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BU of 5g4o by Molmil
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, N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine, ZINC ION
Authors:Joerger, A.C, Bauer, M, Baud, M.G.J, Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
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
4BKT
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BU of 4bkt by Molmil
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: (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ARGININE, GLUTAMIC ACID, ...
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
4BKS
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BU of 4bks by Molmil
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: (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ...
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
5AB9
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BU of 5ab9 by Molmil
Structure of the p53 cancer mutant Y220C with bound small molecule 7- ethyl-3-(piperidin-4-yl)-1H-indole
Descriptor: 7-ethyl-3-(piperidin-4-yl)-1H-indole, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ...
Authors:Joerger, A.C.
Deposit date:2015-08-04
Release date:2015-12-16
Last modified:2024-01-10
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
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BU of 5aba by Molmil
Structure of the p53 cancer mutant Y220C with bound small-molecule stabilizer PhiKan5149
Descriptor: 1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol], CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C.
Deposit date:2015-08-04
Release date:2015-12-16
Last modified:2024-01-10
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
5AOJ
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BU of 5aoj by Molmil
Structure of the p53 cancer mutant Y220C in complex with 2-hydroxy-3, 5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid
Descriptor: 2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ...
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:2024-01-10
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
5G4N
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BU of 5g4n by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a difluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: 1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, GLYCEROL, ...
Authors:Joerger, A.C, Bauer, M, Jones, R.N, Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
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
5G4M
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BU of 5g4m by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a monofluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: 1,2-ETHANEDIOL, 1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, ...
Authors:Joerger, A.C, Bauer, M.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
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
5AOL
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BU of 5aol by Molmil
Structure of the p53 cancer mutant Y220C with bound 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
Descriptor: 3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C, Harbrecht, H.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2024-01-10
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
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BU of 5aom by Molmil
Structure of the p53 cancer mutant Y220C with bound small molecule PhiKan883
Descriptor: CELLULAR TUMOR ANTIGEN P53, GLYCEROL, N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide, ...
Authors:Joerger, A.C, Boeckler, F.M, Wilcken, R.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2024-01-10
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
5AOK
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BU of 5aok by Molmil
Structure of the p53 cancer mutant Y220C with bound small molecule PhiKan7099
Descriptor: 5-[2-cyclopropyl-5-(1H-pyrrol-1-yl)-1,3-oxazol-4-yl]-1H-1,2,3,4-tetrazole, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ...
Authors:Joerger, A.C.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2024-01-10
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
5AOI
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BU of 5aoi by Molmil
Structure of the p53 cancer mutant Y220C in complex with an indole- based small molecule
Descriptor: 2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ...
Authors:Joerger, A.C, Wilcken, R.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2024-01-10
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
5O38
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BU of 5o38 by Molmil
Human Brd2(BD2) mutant in free form
Descriptor: (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, Bromodomain-containing protein 2, ...
Authors:Chan, K.-H, Runcie, A.C, Ciulli, A.
Deposit date:2017-05-23
Release date:2018-02-14
Last modified:2024-01-17
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

 

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