2KSS
 
 | | NMR structure of Myxococcus xanthus antirepressor CarS1 | | Descriptor: | Carotenogenesis protein carS | | Authors: | Jimenez, M, Gonzalez, C, Padmanabhan, S, Leon, E, Navarro-Aviles, G, Elias-Arnanz, M. | | Deposit date: | 2010-01-13 | | Release date: | 2010-05-12 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A bacterial antirepressor with SH3 domain topology mimics operator DNA in sequestering the repressor DNA recognition helix.
Nucleic Acids Res., 38, 2010
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2JOI
 | | NMR solution structure of hypothetical protein TA0095 from Thermoplasma acidophilum | | Descriptor: | Hypothetical protein Ta0095 | | Authors: | Jimenez, M, Leon, E, Santoro, J, Rico, M, Yee, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-03-13 | | Release date: | 2007-10-02 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the hypothetical protein TA0095 from Thermoplasma acidophilum: A novel superfamily with a two-layer sandwich architecture
Protein Sci., 16, 2007
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7ONS
 | | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONR
 | | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | | Descriptor: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONT
 | | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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4TT4
 | | Crystal structure of ATAD2A bromodomain complexed with H3(1-21)K14Ac peptide | | Descriptor: | ATPase family AAA domain-containing protein 2, CHLORIDE ION, Histone H3(1-21)K4Ac, ... | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-19 | | Release date: | 2014-12-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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4TU4
 | | Crystal structure of ATAD2A bromodomain complexed with 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoicacid | | Descriptor: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid, ATPase family AAA domain-containing protein 2, CHLORIDE ION, ... | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-23 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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4TT6
 | | Crystal structure of ATAD2A bromodomain double mutant N1063A-Y1064A in apo form | | Descriptor: | ATPase family AAA domain-containing protein 2, CHLORIDE ION, GLYCEROL, ... | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-19 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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4TTE
 | | Crystal structure of ATAD2A bromodomain complexed with methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate | | Descriptor: | ATPase family AAA domain-containing protein 2, CHLORIDE ION, GLYCEROL, ... | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-20 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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4TT2
 | | Crystal structure of ATAD2A bromodomain complexed with H4(1-20)K5Ac peptide | | Descriptor: | ATPase family AAA domain-containing protein 2, Histone H4K5Ac | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-19 | | Release date: | 2014-12-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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4TU6
 | | Crystal structure of apo ATAD2A bromodomain with N1064 alternate conformation | | Descriptor: | ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-23 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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3T8I
 | | Structural analysis of thermostable S. solfataricus purine-specific nucleoside hydrolase | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Minici, C, Cacciapuoti, G, De Leo, E, Porcelli, M, Degano, M. | | Deposit date: | 2011-08-01 | | Release date: | 2012-05-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | New Determinants in the Catalytic Mechanism of Nucleoside Hydrolases from the Structures of Two Isozymes from Sulfolobus solfataricus.
Biochemistry, 51, 2012
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3T8J
 | | Structural analysis of thermostable S. solfataricus pyrimidine-specific nucleoside hydrolase | | Descriptor: | Purine nucleosidase, (IunH-1), SODIUM ION | | Authors: | Minici, C, Cacciapuoti, G, De Leo, E, Porcelli, M, Degano, M. | | Deposit date: | 2011-08-01 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | New Determinants in the Catalytic Mechanism of Nucleoside Hydrolases from the Structures of Two Isozymes from Sulfolobus solfataricus.
Biochemistry, 51, 2012
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1FLK
 | | MOLECULAR BASIS FOR CD40 SIGNALING MEDIATED BY TRAF3 | | Descriptor: | TNF RECEPTOR ASSOCIATED FACTOR 3 | | Authors: | Ni, C.-Z, Welsh, K, Leo, E, Chiou, C.-K, Wu, H, Reed, J.C, Ely, K.R. | | Deposit date: | 2000-08-14 | | Release date: | 2000-10-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular basis for CD40 signaling mediated by TRAF3.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1FLL
 | | MOLECULAR BASIS FOR CD40 SIGNALING MEDIATED BY TRAF3 | | Descriptor: | B-CELL SURFACE ANTIGEN CD40, TNF RECEPTOR ASSOCIATED FACTOR 3 | | Authors: | Ni, C.-Z, Welsh, K, Leo, E, Chiou, C.-K, Wu, H, Reed, J.C, Ely, K.R. | | Deposit date: | 2000-08-14 | | Release date: | 2000-10-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Molecular basis for CD40 signaling mediated by TRAF3.
Proc.Natl.Acad.Sci.USA, 97, 2000
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5AEK
 | | Crystal structure of the human SENP2 C548S in complex with the human SUMO1 K48M F66W | | Descriptor: | SENTRIN-SPECIFIC PROTEASE 2, SMALL UBIQUITIN-RELATED MODIFIER 1 | | Authors: | Gallego, P, Grana-Montes, R, Espargaro, A, Castillo, V, Torrent, J, Lange, R, Papaleo, E, Lindorff-Larsend, K, Ventura, S, Reverter, D. | | Deposit date: | 2014-12-23 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Stepping Back and Forward on Sumo Folding Evolution
To be Published
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6EW6
 | | Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand | | Descriptor: | B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-11-03 | | Release date: | 2018-10-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
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6EW8
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6EW7
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9ETQ
 | | Crystal structure of PARP1 catalytic domain bound to AZD5305 (SARUPARIB) | | Descriptor: | 5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M. | | Deposit date: | 2024-03-26 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of 6-Fluoro-5-{4-[(5-fluoro-2-methyl-3-oxo-3,4-dihydroquinoxalin-6-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD9574): A CNS-Penetrant, PARP1-Selective Inhibitor.
J.Med.Chem., 67, 2024
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4YC9
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3,4-dimethoxybenzene-1-sulfonamide (8i) | | Descriptor: | GLYCEROL, N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide, Transcription intermediary factor 1-alpha, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-19 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
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4YAB
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with 1-methyl-5-(2-methyl-1 3-thiazol-4-yl)-2 3-dihydro-1H-indol-2-one (1) | | Descriptor: | 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one, SULFATE ION, Transcription intermediary factor 1-alpha, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-17 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
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4YAD
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzene-1-sulfonamide (3b) | | Descriptor: | 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-17 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
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4YBM
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide (7b) | | Descriptor: | GLYCEROL, N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide, SULFATE ION, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-18 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
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4YBS
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide (7g) | | Descriptor: | DIMETHYL SULFOXIDE, N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide, Transcription intermediary factor 1-alpha, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-19 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
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