4G47
 
 | | Structure of cytochrome P450 CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)phenol | | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)phenol, 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 (1.34 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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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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4G44
 | | Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline | | Descriptor: | 3-(1H-1,2,4-triazol-1-ylmethyl)aniline, 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: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.24 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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4G45
 | | Structure of cytochrome CYP121 in complex with 2-methylquinolin-6-amine | | Descriptor: | 2-methylquinolin-6-amine, 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 (1.53 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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4G46
 | | Structure of cytochrome P450 CYP121 in complex with 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate | | Descriptor: | 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, 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 (1.52 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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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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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
 | | 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
 | | 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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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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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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6FMJ
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-Acetamidopropanethioyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl) benzyl)pyrrolidine-2-carboxamide (ligand 3) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Soares, P, Lucas, X, Ciulli, A. | | Deposit date: | 2018-01-31 | | Release date: | 2018-04-11 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands.
Bioorg. Med. Chem., 26, 2018
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6FMI
 | | pVHL:EloB:EloC in complex with N-((S)-1-((2S,4R)-4-Hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamothioyl) pyrrolidin-1-yl)-1-oxopropan-2-yl)acetamide (ligand 2) | | Descriptor: | Elongin-B, Elongin-C, von Hippel-Lindau disease tumor suppressor, ... | | Authors: | Soares, P, Lucas, X, Ciulli, A. | | Deposit date: | 2018-01-31 | | Release date: | 2018-04-11 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands.
Bioorg. Med. Chem., 26, 2018
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6FMK
 | | pVHL:EloB:EloC in complex with N-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamothioyl) pyrrolidin-1-yl)-1-thioxopropan-2-yl)acetamide (ligand 4) | | Descriptor: | Elongin-B, Elongin-C, von Hippel-Lindau disease tumor suppressor, ... | | Authors: | Soares, P, Lucas, X, Ciulli, A. | | Deposit date: | 2018-01-31 | | Release date: | 2018-04-11 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands.
Bioorg. Med. Chem., 26, 2018
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6GMX
 | | pVHL:EloB:EloC in complex with 6-chlorothiochroman-4-one | | Descriptor: | 6-chloranyl-2,3-dihydrothiochromen-4-one, ACETATE ION, Elongin-B, ... | | Authors: | Van Molle, I, Lucas, X, Ciulli, A. | | Deposit date: | 2018-05-28 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (2.533 Å) | | Cite: | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.
J. Med. Chem., 61, 2018
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6GMQ
 | | pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol | | Descriptor: | (4-pyrrol-1-ylphenyl)methanol, ACETATE ION, Elongin-B, ... | | Authors: | Van Molle, I, Lucas, X, Ciulli, A. | | Deposit date: | 2018-05-28 | | Release date: | 2018-08-22 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (2.755 Å) | | Cite: | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.
J. Med. Chem., 61, 2018
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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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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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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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