5O3B
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![BU of 5o3b by Molmil](/molmil-images/mine/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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5O3G
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![BU of 5o3g by Molmil](/molmil-images/mine/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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5O3H
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![BU of 5o3h by Molmil](/molmil-images/mine/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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5O3D
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![BU of 5o3d by Molmil](/molmil-images/mine/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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5O38
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![BU of 5o38 by Molmil](/molmil-images/mine/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
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![BU of 5o3c by Molmil](/molmil-images/mine/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
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![BU of 5o3i by Molmil](/molmil-images/mine/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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5O3A
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![BU of 5o3a by Molmil](/molmil-images/mine/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
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![BU of 5o3e by Molmil](/molmil-images/mine/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
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![BU of 5o39 by Molmil](/molmil-images/mine/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
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![BU of 5o3f by Molmil](/molmil-images/mine/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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4B9K
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![BU of 4b9k by Molmil](/molmil-images/mine/4b9k) | pVHL-ELOB-ELOC complex_(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide bound | Descriptor: | (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | Authors: | Buckley, D.L, Gustafson, J.L, VanMolle, I, Roth, A.G, SeopTae, H, Gareiss, P.C, Jorgensen, W.L, Ciulli, A, Crews, C.M. | Deposit date: | 2012-09-05 | Release date: | 2012-10-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1 Alpha Angew.Chem.Int.Ed.Engl., 51, 2012
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4BKT
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![BU of 4bkt by Molmil](/molmil-images/mine/4bkt) | von Hippel Lindau protein:ElonginB:ElonginC complex, in complex with (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide | Descriptor: | (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ARGININE, GLUTAMIC ACID, ... | Authors: | Van Molle, I, Dias, D.M, Baud, M, Galdeano, C, Geraldes, C.F.G.C, Ciulli, A. | Deposit date: | 2013-04-29 | Release date: | 2013-11-27 | Last modified: | 2017-07-12 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Is NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions? Acs Med.Chem.Lett., 5, 2014
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4BKS
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![BU of 4bks by Molmil](/molmil-images/mine/4bks) | von Hippel Lindau protein:ElonginB:ElonginC complex, in complex with (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | Descriptor: | (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | Authors: | Van Molle, I, Dias, D.M, Baud, M, Galdeano, C, Geraldes, C.F.G.C, Ciulli, A. | Deposit date: | 2013-04-29 | Release date: | 2013-11-27 | Last modified: | 2014-01-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Is NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions? Acs Med.Chem.Lett., 5, 2014
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4B95
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![BU of 4b95 by Molmil](/molmil-images/mine/4b95) | pVHL-EloB-EloB-EloC complex_(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide bound | Descriptor: | (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | Authors: | Buckley, D.L, Gustafson, J.L, VanMolle, I, Roth, A.G, SeopTae, H, Gareiss, P.C, Jorgensen, W.L, Ciulli, A, Crews, C.M. | Deposit date: | 2012-08-31 | Release date: | 2012-10-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1Alpha Angew.Chem.Int.Ed.Engl., 51, 2012
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4EF6
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![BU of 4ef6 by Molmil](/molmil-images/mine/4ef6) | Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzodioxol-5-yl)propanoic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Ciulli, A, Abell, C, Blundell, T. | Deposit date: | 2012-03-29 | Release date: | 2013-03-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.94 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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4Q6F
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![BU of 4q6f by Molmil](/molmil-images/mine/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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3ISJ
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![BU of 3isj by Molmil](/molmil-images/mine/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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4QF3
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![BU of 4qf3 by Molmil](/molmil-images/mine/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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3IUB
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![BU of 3iub by Molmil](/molmil-images/mine/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
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![BU of 3iue by Molmil](/molmil-images/mine/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
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![BU of 3ivc by Molmil](/molmil-images/mine/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
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![BU of 3ivx by Molmil](/molmil-images/mine/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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4QF2
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![BU of 4qf2 by Molmil](/molmil-images/mine/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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3IVG
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![BU of 3ivg by Molmil](/molmil-images/mine/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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