4QSQ
 
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) with bound DMSO | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSP
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with acetyl-lysine | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, N(6)-ACETYLLYSINE, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSV
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with thymidine | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSW
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 5-methyl uridine | | Descriptor: | 1,2-ETHANEDIOL, 5-methyluridine, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSU
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with thymine | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSS
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with N-Methyl-2-pyrrolidone (NMP) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-methylpyrrolidin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSR
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) with bound MPD | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATPase family AAA domain-containing protein 2, GLYCEROL, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSX
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 3'-deoxy thymidine | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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5EU1
 | | CRYSTAL STRUCTURE OF BRD9 IN COMPLEX WITH BI-7273 | | Descriptor: | 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, BRD9 | | Authors: | Bader, G, Martin, L.M, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2015-11-18 | | Release date: | 2016-03-09 | | Last modified: | 2016-06-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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5F2P
 | | Crystal structure of the BRD9 bromodomain in complex with compound 3. | | Descriptor: | 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one, BRD9 | | Authors: | Nar, H, Fiegen, D, Zoephel, A, Bader, G. | | Deposit date: | 2015-12-02 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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5F25
 | | Crystal structure of the BRD9 bromodomain in complex with compound 4. | | Descriptor: | 4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide, BRD9 | | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2015-12-01 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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5F1H
 | | Crystal structure of the BRD9 bromodamian in complex with BI-9564. | | Descriptor: | 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 9 | | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2015-11-30 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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5F1L
 | | Crystal structure of the bromodomain of BRD9 in complex with compound 9. | | Descriptor: | 5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 9 | | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2015-11-30 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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4GPJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | | Descriptor: | (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
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4J0R
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-31 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
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4J0S
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-31 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
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7PSP
 | | Crystal structure of S100A4 labeled with NU000846b. | | Descriptor: | (2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, CALCIUM ION, Protein S100-A4 | | Authors: | Giroud, C, Szommer, T, Coxon, C, Monteiro, O, Christott, T, Bennett, J, Aitmakhanova, K, Raux, B, Newman, J, Elkins, J, Arruda Bezerra, G, Krojer, T, Koekemoer, L, Von Delft, F, Bountr, C, Brennan, P, Fedorov, O. | | Deposit date: | 2021-09-23 | | Release date: | 2022-10-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal structure of S100A4 labeled with NU000846b.
To Be Published
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2C3I
 | | CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRIDAZIN I | | Descriptor: | 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, PIMTIDE, PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1 | | Authors: | Philippakopoulos, P, Knapp, S, Debreczeni, J, Bullock, A, von Delft, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Guo, K, Weigelt, J. | | Deposit date: | 2005-10-07 | | Release date: | 2005-11-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Analysis Identifies Imidazo[1,2- B]Pyridazines as Pim Kinase Inhibitors with in Vitro Antileukemic Activity.
Cancer Res., 67, 2007
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3SX0
 | | Crystal structure of Dot1l in complex with a brominated SAH analog | | Descriptor: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name), Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-14 | | Release date: | 2011-07-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Bromo-deaza-SAH: a potent and selective DOT1L inhibitor.
Bioorg. Med. Chem., 21, 2013
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3BKB
 | | Crystal structure of human Feline Sarcoma Viral Oncogene Homologue (v-FES) | | Descriptor: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Fes/Fps, STAUROSPORINE, ... | | Authors: | Filippakopoulos, P, Salah, E, Fedorov, O, Cooper, C, Ugochukwu, E, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-12-06 | | Release date: | 2007-12-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation
Cell(Cambridge,Mass.), 134, 2008
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6F22
 | | Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) | | Descriptor: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
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6F1X
 | | Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) | | Descriptor: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
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6F23
 | | Complex between MTH1 and compound 16 (a 4-amino-7-azaindole derivative) | | Descriptor: | 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine, 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, ... | | Authors: | Viklund, J, Tresaugues, L, Talagas, A, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
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6F20
 | | Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate, ... | | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
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6G24
 | | X-ray structure of NSD3-PWWP1 in complex with compound 3 | | Descriptor: | 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid, Histone-lysine N-methyltransferase NSD3 | | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2018-03-22 | | Release date: | 2019-06-26 | | Last modified: | 2020-01-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
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