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PDB: 29 件
7A6X
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56
分子名称: (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-08-27
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7A6W
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z)
分子名称: (2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-08-27
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7ZEI
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Thermostable GH159 glycoside hydrolase from Caldicellulosiruptor at 1.7 A
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ...
著者Baudrexl, M, Fida, T, Berk, B, Schwarz, W, Zverlov, V.V, Groll, M, Liebl, W.
登録日2022-03-31
公開日2022-08-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Biochemical and Structural Characterization of Thermostable GH159 Glycoside Hydrolases Exhibiting alpha-L-Arabinofuranosidase Activity.
Front Mol Biosci, 9, 2022
7AWX
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55
分子名称: Macrocyclic SAFit analogue 55, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-11-09
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7BA0
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63
分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-12-15
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7B9Z
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E)
分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5, isothiocyanate
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-12-15
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
7B9Y
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a
分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-12-15
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
5DFB
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Crystal structure of BRD2(BD2) mutant W370F in the free form
分子名称: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2015-08-26
公開日2015-11-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
J.Med.Chem., 59, 2016
5DFD
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Crystal structure of BRD2(BD2) W370F mutant with ligand 28 bound
分子名称: Bromodomain-containing protein 2, GLYCEROL, methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2015-08-26
公開日2015-11-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
J.Med.Chem., 59, 2016
8CG7
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BU of 8cg7 by Molmil
Structure of p53 cancer mutant Y220C with arylation at Cys182 and Cys277
分子名称: 1,2-ETHANEDIOL, 5-iodanyl-2-methylsulfonyl-pyrimidine, Cellular tumor antigen p53, ...
著者Balourdas, D.I, Pichon, M.M, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2023-02-03
公開日2023-12-13
最終更新日2024-07-24
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Structure-Reactivity Studies of 2-Sulfonylpyrimidines Allow Selective Protein Arylation.
Bioconjug.Chem., 34, 2023
8A31
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p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC694
分子名称: 4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
著者Balourdas, D.I, Stephenson Clarke, J.R, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2022-06-06
公開日2022-11-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Discovery of Nanomolar-Affinity Pharmacological Chaperones Stabilizing the Oncogenic p53 Mutant Y220C.
Acs Pharmacol Transl Sci, 5, 2022
8A32
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p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC769
分子名称: 1,2-ETHANEDIOL, 4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid, Cellular tumor antigen p53, ...
著者Balourdas, D.I, Stephenson Clarke, J.R, Baud, M.G.J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2022-06-06
公開日2022-11-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Discovery of Nanomolar-Affinity Pharmacological Chaperones Stabilizing the Oncogenic p53 Mutant Y220C.
Acs Pharmacol Transl Sci, 5, 2022
5G4O
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Crystal structure of the p53 cancer mutant Y220C in complex with a trifluorinated derivative of the small molecule stabilizer Phikan083
分子名称: CELLULAR TUMOR ANTIGEN P53, N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine, ZINC ION
著者Joerger, A.C, Bauer, M, Baud, M.G.J, Spencer, J.
登録日2016-05-13
公開日2016-06-22
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献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
分子名称: (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ARGININE, GLUTAMIC ACID, ...
著者Van Molle, I, Dias, D.M, Baud, M, Galdeano, C, Geraldes, C.F.G.C, Ciulli, A.
登録日2013-04-29
公開日2013-11-27
最終更新日2017-07-12
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献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
分子名称: (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, ...
著者Van Molle, I, Dias, D.M, Baud, M, Galdeano, C, Geraldes, C.F.G.C, Ciulli, A.
登録日2013-04-29
公開日2013-11-27
最終更新日2014-01-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Is NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions?
Acs Med.Chem.Lett., 5, 2014
5DFC
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BU of 5dfc by Molmil
Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound
分子名称: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, Bromodomain-containing protein 2, GLYCEROL, ...
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2015-08-26
公開日2015-11-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
J.Med.Chem., 59, 2016
4QEU
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BU of 4qeu by Molmil
Crystal structure of BRD2(BD2) mutant in free form
分子名称: ACETATE ION, Bromodomain-containing protein 2, GLYCEROL
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2014-05-19
公開日2014-10-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
5AOJ
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Structure of the p53 cancer mutant Y220C in complex with 2-hydroxy-3, 5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid
分子名称: 2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ...
著者Joerger, A.C, Baud, M.G, Bauer, M.R, Fersht, A.R.
登録日2015-09-10
公開日2015-12-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
4QEW
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BU of 4qew by Molmil
Crystal structure of BRD2(BD2) mutant with ligand ET bound (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)
分子名称: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2014-05-19
公開日2014-10-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
4QEV
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Crystal structure of BRD2(BD2) mutant with ligand ME bound (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)
分子名称: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2014-05-19
公開日2014-10-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
5O1D
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p53 cancer mutant Y220C in complex with compound MB481
分子名称: 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
著者Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R.
登録日2017-05-18
公開日2018-05-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献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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p53 cancer mutant Y220C in complex with compound MB184
分子名称: 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, ZINC ION
著者Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R.
登録日2017-05-18
公開日2018-05-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献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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p53 cancer mutant Y220C in complex with compound MB710
分子名称: 1,2-ETHANEDIOL, 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid, Cellular tumor antigen p53, ...
著者Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R.
登録日2017-05-18
公開日2018-05-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献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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p53 cancer mutant Y220C im complex with compound MB577
分子名称: 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, GLYCEROL, ...
著者Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R.
登録日2017-05-18
公開日2018-05-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献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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p53 cancer mutant Y220C in complex with compound MB582
分子名称: 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid, Cellular tumor antigen p53, ZINC ION
著者Joerger, A.C, Bauer, M.R, Baud, M.G.J, Fersht, A.R.
登録日2017-05-18
公開日2018-05-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018

 

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