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PDB: 142 件
4G48
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BU of 4g48 by Molmil
Structure of CYP121 in complex with 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol
分子名称: 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C.
登録日2012-07-16
公開日2012-09-05
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献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
4FZJ
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BU of 4fzj by Molmil
Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID
分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, ETHANOL, ...
著者Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A.
登録日2012-07-06
公開日2013-06-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
4G5F
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BU of 4g5f by Molmil
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
分子名称: (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ...
著者Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A.
登録日2012-07-17
公開日2013-07-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
5OJJ
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BU of 5ojj by Molmil
Crystal structure of the Zn-bound ubiquitin-conjugating enzyme Ube2T
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Ubiquitin-conjugating enzyme E2 T, ...
著者Morreale, F.E, Testa, A, Chaugule, V.K, Bortoluzzi, A, Ciulli, A, Walden, H.
登録日2017-07-21
公開日2017-10-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献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
5O38
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BU of 5o38 by Molmil
Human Brd2(BD2) mutant in free form
分子名称: (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, ...
著者Chan, K.-H, Runcie, A.C, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3C
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BU of 5o3c by Molmil
Human Brd2(BD2) mutant in complex with 9-Me
分子名称: (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ...
著者Runcie, A.C, Chan, K.-H, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3I
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Human Brd2(BD2) mutant in complex with AL-tBu
分子名称: (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ...
著者Chan, K.-H, Runcie, A.C, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3B
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BU of 5o3b by Molmil
Human Brd2(BD2) mutant in complex with AL
分子名称: 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
著者Runcie, A.C, Chan, K.-H, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3H
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BU of 5o3h by Molmil
Human Brd2(BD2) mutant in complex with 9-ME-Am1
分子名称: (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, ...
著者Chan, K.-H, Runcie, A.C, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3G
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BU of 5o3g by Molmil
Human Brd2(BD2) mutant in complex with AL-Am1
分子名称: (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
著者Chan, K.-H, Runcie, A.C, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3D
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BU of 5o3d by Molmil
Human Brd2(BD2) mutant in complex with 9-ET
分子名称: (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ...
著者Chan, K.-H, Runcie, A.C, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3A
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BU of 5o3a by Molmil
Human Brd2(BD2) mutant in complex with ET
分子名称: 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
著者Chan, K.-H, Runcie, A.C, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3E
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BU of 5o3e by Molmil
Human Brd2(BD2) mutant in complex with Me-Am1
分子名称: (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, ...
著者Chan, K.-H, Runcie, A.C, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O39
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BU of 5o39 by Molmil
Human Brd2(BD2) mutant in complex with ME
分子名称: (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ...
著者Runcie, A.C, Chan, K.-H, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
5O3F
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BU of 5o3f by Molmil
Human Brd2(BD2) mutant in complex with ET-Am1
分子名称: (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, ...
著者Runcie, A.C, Chan, K.-H, Ciulli, A.
登録日2017-05-23
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
4Q6F
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BU of 4q6f by Molmil
Crystal structure of human BAZ2A PHD zinc finger in complex with unmodified H3K4 histone peptide
分子名称: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2A, ZINC ION, ...
著者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)
登録日2014-04-22
公開日2014-05-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC.
Structure, 23, 2015
4QF3
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BU of 4qf3 by Molmil
Crystal structure of human BAZ2B PHD zinc finger in the free form
分子名称: Bromodomain adjacent to zinc finger domain protein 2B, ZINC ION
著者Tallant, C, Van Molle, I, Chirgadze, D.Y, Ciulli, A.
登録日2014-05-19
公開日2014-07-02
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC.
Structure, 23, 2015
4QF2
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Crystal structure of human BAZ2A PHD zinc finger in the free form
分子名称: Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, PHOSPHATE ION, ...
著者Tallant, C, Overvoorde, L, Van Molle, I, Chirgadze, D.Y, Ciulli, A.
登録日2014-05-19
公開日2014-07-02
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC.
Structure, 23, 2015
5NGZ
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BU of 5ngz by Molmil
Ube2T in complex with fragment EM04
分子名称: 1-(1,3-benzothiazol-2-yl)methanamine, Ubiquitin-conjugating enzyme E2 T
著者Morreale, F.E, Bortoluzzi, A, Chaugule, V.K, Arkinson, C, Walden, H, Ciulli, A.
登録日2017-03-21
公開日2017-05-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening.
J. Med. Chem., 60, 2017
3ISJ
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BU of 3isj by Molmil
Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
分子名称: 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide, ETHANOL, GLYCEROL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-26
公開日2009-10-27
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase
Angew.Chem.Int.Ed.Engl., 48, 2009
3IUB
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BU of 3iub by Molmil
Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-Methoxy-N-(5-methylpyridin-2-ylsulfonyl)-1H-indole-2-carboxamide
分子名称: 1,2-ETHANEDIOL, 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide, ETHANOL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-31
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IUE
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BU of 3iue by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid
分子名称: (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ...
著者Silvestre, H.L, Wen, S, Hung, A.W, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-31
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IVC
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BU of 3ivc by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid
分子名称: ETHANOL, GLYCEROL, Pantothenate synthetase, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-08-31
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IVX
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BU of 3ivx by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid
分子名称: 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-09-02
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IVG
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BU of 3ivg by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-sulfonamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
分子名称: (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ...
著者Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
登録日2009-09-01
公開日2009-10-13
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献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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