2YKN
 
 | | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | | Descriptor: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | | Authors: | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | | Deposit date: | 2011-05-28 | | Release date: | 2011-08-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.
J.Med.Chem., 54, 2011
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2XAF
 | | Crystal structure of LSD1-CoREST in complex with para-bromo-(+)-cis-2- phenylcyclopropyl-1-amine | | Descriptor: | 3-(4-BROMOPHENYL)PROPANAMIDE, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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2XAQ
 | | Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2584, 13b) | | Descriptor: | 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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5BQE
 | | Crystal structure of Norrin in complex with the cysteine-rich domain of Frizzled 4 -Methylated form | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Chang, T.-H, Hsieh, F.-L, Harlos, K, Jones, E.Y. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan.
Elife, 4, 2015
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4HFX
 | | Crystal structure of a transcription elongation factor B polypeptide 3 from Homo sapiens, Northeast Structural Genomics consortium target id HR4748B. | | Descriptor: | SULFATE ION, Transcription elongation factor B polypeptide 3 | | Authors: | Seetharaman, J, Su, M, Ciccosanti, C, Sahdev, S, Acton, T.B, Xiao, R, Everett, J.K, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-10-05 | | Release date: | 2012-12-12 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal structure of a transcription elongation factor B polypeptide 3 from Homo sapiens, Northeast Structural Genomics consortium target id HR4748B. (CASP Target)
TO BE PUBLISHED
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8JFQ
 | | Structure of the Major G-Quadruplex in the Human EGFR Oncogene Promoter Adopts a Unique Folding Topology with a Distinctive Snap-back Loop | | Descriptor: | 26mer-DNA | | Authors: | Liu, Y, Li, J, Zhang, Y, Wang, Y, Chen, J, Bian, Y, Xia, Y, Yang, M.H, Zheng, K, Wang, K.B, Kong, L.Y. | | Deposit date: | 2023-05-18 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of the Major G-Quadruplex in the Human EGFR Oncogene Promoter Adopts a Unique Folding Topology with a Distinctive Snap-Back Loop.
J.Am.Chem.Soc., 145, 2023
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2XAS
 | | Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2580, 14e) | | Descriptor: | 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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2XAH
 | | Crystal structure of LSD1-CoREST in complex with (+)-trans-2- phenylcyclopropyl-1-amine | | Descriptor: | 3-PHENYLPROPANAL, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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5BQC
 | | Crystal structure of Norrin in complex with the cysteine-rich domain of Frizzled 4 and sucrose octasulfate | | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, Frizzled-4, ... | | Authors: | Chang, T.-H, Hsieh, F.-L, Zebisch, M, Harlos, K, Jones, E.Y. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan.
Elife, 4, 2015
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2XAG
 | | Crystal structure of LSD1-CoREST in complex with para-bromo-(-)-trans- 2-phenylcyclopropyl-1-amine | | Descriptor: | 3-(4-BROMOPHENYL)PROPANAMIDE, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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2XAJ
 | | Crystal structure of LSD1-CoREST in complex with (-)-trans-2- phenylcyclopropyl-1-amine | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, PHENYLETHYLENECARBOXYLIC ACID, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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6M94
 | | Monophosphorylated pSer33 b-Catenin peptide bound to b-TrCP/Skp1 Complex | | Descriptor: | Catenin beta-1, DIMETHYL SULFOXIDE, F-box/WD repeat-containing protein 1A, ... | | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Carter, J.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
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8A62
 | | Small molecule stabilizer (compound 2) for FOXO1 and 14-3-3 | | Descriptor: | (3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A6H
 | | Small molecule stabilizer (compound 7) for C-RAF and 14-3-3 | | Descriptor: | 14-3-3 protein sigma, 3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one, CHLORIDE ION, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-17 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A65
 | | Small molecule stabilizer (compound 3) for FOXO1 and 14-3-3 | | Descriptor: | (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A68
 | | Small molecule stabilizer (compound 5) for C-RAF(pS259) and 14-3-3 | | Descriptor: | 14-3-3 protein sigma, MAGNESIUM ION, RAF proto-oncogene serine/threonine-protein kinase, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A6F
 | | Small molecule stabilizer (compound 8) for C-RAF and 14-3-3 | | Descriptor: | 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-17 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8AFN
 | | Small molecule stabilizer (compound 1) for ERalpha and 14-3-3 | | Descriptor: | 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide, 14-3-3 protein sigma, Estrogen receptor, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-07-18 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8ANF
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1074359) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-05 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8AQC
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080294) | | Descriptor: | 14-3-3 protein sigma, Estrogen receptor, MAGNESIUM ION, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-12 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8ARW
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1076402) | | Descriptor: | 14-3-3 protein sigma, Estrogen receptor, MAGNESIUM ION, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-17 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8ARY
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080273) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-17 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8ATS
 | | Small molecular stabilizer for C-RAF (pS259) and 14-3-3 (1075306) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, CHLORIDE ION, ... | | Authors: | Visser, E.J, Overmans, M.J.A.M, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-24 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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6TJM
 | | Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by Pyrrolidone1 | | Descriptor: | 14-3-3 protein sigma, 5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid, C-terminal phosphopeptide of human estrogen receptor alpha, ... | | Authors: | Andrei, S.A, Bosica, F, Ottmann, C, O'Mahony, G. | | Deposit date: | 2019-11-26 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design of Drug-Like Protein-Protein Interaction Stabilizers Guided By Chelation-Controlled Bioactive Conformation Stabilization.
Chemistry, 26, 2020
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8AR5
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080265) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-15 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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