4G48
| Structure of CYP121 in complex with 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol | Descriptor: | 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4FZJ
| Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-06 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4G5F
| Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID | Descriptor: | (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-17 | Release date: | 2013-07-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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5OJJ
| Crystal structure of the Zn-bound ubiquitin-conjugating enzyme Ube2T | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Ubiquitin-conjugating enzyme E2 T, ... | Authors: | Morreale, F.E, Testa, A, Chaugule, V.K, Bortoluzzi, A, Ciulli, A, Walden, H. | Deposit date: | 2017-07-21 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements. J. Med. Chem., 60, 2017
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5O38
| Human Brd2(BD2) mutant in free form | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3C
| Human Brd2(BD2) mutant in complex with 9-Me | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3I
| Human Brd2(BD2) mutant in complex with AL-tBu | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3B
| Human Brd2(BD2) mutant in complex with AL | Descriptor: | Bromodomain-containing protein 2, methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3H
| Human Brd2(BD2) mutant in complex with 9-ME-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3G
| Human Brd2(BD2) mutant in complex with AL-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide, Bromodomain-containing protein 2 | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3D
| Human Brd2(BD2) mutant in complex with 9-ET | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3A
| Human Brd2(BD2) mutant in complex with ET | Descriptor: | Bromodomain-containing protein 2, 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 | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3E
| Human Brd2(BD2) mutant in complex with Me-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O39
| Human Brd2(BD2) mutant in complex with ME | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3F
| Human Brd2(BD2) mutant in complex with ET-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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4Q6F
| Crystal structure of human BAZ2A PHD zinc finger in complex with unmodified H3K4 histone peptide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2A, ZINC ION, ... | Authors: | Tallant, C, Overvoorde, L, Krojer, T, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-04-22 | Release date: | 2014-05-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC. Structure, 23, 2015
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4QF3
| Crystal structure of human BAZ2B PHD zinc finger in the free form | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, ZINC ION | Authors: | Tallant, C, Van Molle, I, Chirgadze, D.Y, Ciulli, A. | Deposit date: | 2014-05-19 | Release date: | 2014-07-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC. Structure, 23, 2015
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4QF2
| Crystal structure of human BAZ2A PHD zinc finger in the free form | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, PHOSPHATE ION, ... | Authors: | Tallant, C, Overvoorde, L, Van Molle, I, Chirgadze, D.Y, Ciulli, A. | Deposit date: | 2014-05-19 | Release date: | 2014-07-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC. Structure, 23, 2015
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5NGZ
| Ube2T in complex with fragment EM04 | Descriptor: | 1-(1,3-benzothiazol-2-yl)methanamine, Ubiquitin-conjugating enzyme E2 T | Authors: | Morreale, F.E, Bortoluzzi, A, Chaugule, V.K, Arkinson, C, Walden, H, Ciulli, A. | Deposit date: | 2017-03-21 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening. J. Med. Chem., 60, 2017
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3ISJ
| Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide | Descriptor: | 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide, ETHANOL, GLYCEROL, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-26 | Release date: | 2009-10-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase Angew.Chem.Int.Ed.Engl., 48, 2009
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3IUB
| Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-Methoxy-N-(5-methylpyridin-2-ylsulfonyl)-1H-indole-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide, ETHANOL, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-31 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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3IUE
| Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid | Descriptor: | (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | Authors: | Silvestre, H.L, Wen, S, Hung, A.W, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-31 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVC
| Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | ETHANOL, GLYCEROL, Pantothenate synthetase, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-31 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVX
| Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-09-02 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVG
| Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-sulfonamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-09-01 | Release date: | 2009-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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