6ZGV
 
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6ZGW
 | | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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8OTV
 | | Crystal structure of NUDT14 complexed with novel compound | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 67, 2024
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6Q8Z
 | | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-16 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
To Be Published
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6Q91
 | | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-17 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide
To Be Published
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6QJE
 | | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2019-01-24 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole
To Be Published
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6Q90
 | | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-16 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea
To Be Published
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5IGN
 | | Crystal structure of human BRD9 bromodomain in complex with LP99 chemical probe | | Descriptor: | Bromodomain-containing protein 9, N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide | | Authors: | Tallant, C, Clark, P.G.K, Vieira, L.C.C, Newman, J.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of BRD9 bromodomain in complex with LP99 chemical probe
To Be Published
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6Q3W
 | | Structure of human galactokinase 1 bound with Ethyl 1-(2-pyrazinyl)-4-piperidinecarboxylate | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Structure of human galactokinase 1 bound with Ethyl 1-(2-pyrazinyl)-4-piperidinecarboxylate
To Be Published
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6T1M
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 4 | | Descriptor: | 1,2-ETHANEDIOL, 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
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6T1O
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 6 | | Descriptor: | 1,2-ETHANEDIOL, 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
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6T1N
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 5 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
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7BBO
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P212121 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-18 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212
To Be Published
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5A3N
 | | Crystal structure of human PLU-1 (JARID1B) in complex with KDOAM25a | | Descriptor: | 1,2-ETHANEDIOL, 2-[[[2-[2-(dimethylamino)ethyl-ethyl-amino]-2-oxidanylidene-ethyl]amino]methyl]pyridine-4-carboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Nuzzi, A, Ruda, G.F, Kopec, J, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Oppermann, U. | | Deposit date: | 2015-06-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective KDM5 Inhibitor Stops Cellular Demethylation of H3K4me3 at Transcription Start Sites and Proliferation of MM1S Myeloma Cells.
Cell Chem Biol, 24, 2017
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7AV8
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212 | | Descriptor: | PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212
To Be Published
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7BBP
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with H4K5acK8ac | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Histone H4, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-18 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with H4K5acK8ac
To Be Published
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7AV9
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 | | Descriptor: | 1,2-ETHANEDIOL, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-11-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2
To Be Published
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7PSQ
 | | Crystal structure of S100A4 labeled with NU074381b. | | Descriptor: | (2~{R},4~{R})-1-ethanoyl-~{N}-naphthalen-1-yl-4-phenyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Giroud, C, Szommer, T, Coxon, C, Monteiro, O, Christott, T, Bennett, J, Aitmakhanova, K, Raux, B, Newman, J, Elkins, J, Krojer, T, Arruda Bezerra, G, Koekemoer, L, Bountra, C, Von Delft, F, Brennan, P, Fedorov, O. | | Deposit date: | 2021-09-23 | | Release date: | 2022-10-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Crystal structure of S100A4 labeled with NU074381b.
To Be Published
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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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4Z6I
 | | Crystal structure of BRD9 bromodomain in complex with a substituted valerolactam quinolone ligand | | Descriptor: | Bromodomain-containing protein 9, tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Newman, J.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-04-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4ZQL
 | | Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor | | Descriptor: | 3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide, DIMETHYL SULFOXIDE, PENTAETHYLENE GLYCOL, ... | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor
To Be Published
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4Z6H
 | | Crystal structure of BRD9 bromodomain in complex with a valerolactam quinolone ligand | | Descriptor: | 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one, Bromodomain-containing protein 9 | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-04-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4NYW
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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4NYX
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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5AME
 | | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment 4-acetyl- piperazin-2-one (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 4-acetyl-piperazin-2-one, BROMODOMAIN-CONTAINING PROTEIN 1, SODIUM ION | | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | | Deposit date: | 2015-03-10 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.578 Å) | | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment 4-Acetyl-Piperazin-2-One
To be Published
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