5JZS
| HsaD bound to 3,5-dichloro-4-hydroxybenzoic acid | Descriptor: | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD, 3,5-dichloro-4-hydroxybenzoic acid | Authors: | Ryan, A, Polycarpou, E, Lack, N, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E.D, Ballet, R, Abuhammad, A, Ciulli, A, Sim, E. | Deposit date: | 2016-05-17 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach. Br. J. Pharmacol., 174, 2017
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5JZB
| Crystal structure of HsaD bound to 3,5-dichlorobenzene sulphonamide | Descriptor: | 3,5-dichlorobenzene-1-sulfonamide, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, PHOSPHATE ION | Authors: | Ryan, A, Polycarpou, E, Lack, N.A, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E, Ballet, R, Abihammad, A, Ciulli, A, Sim, E. | Deposit date: | 2016-05-16 | Release date: | 2017-04-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach. Br. J. Pharmacol., 174, 2017
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5JZ9
| Crystal structure of HsaD bound to 3,5-dichloro-4-hydroxybenzenesulphonic acid | Descriptor: | 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | Authors: | Ryan, A, Polycarpou, E, Lack, N.A, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E, Ballet, R, Abihammad, A, Ciulli, A, Sim, E. | Deposit date: | 2016-05-16 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach. Br. J. Pharmacol., 174, 2017
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7ZNT
| CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB | Descriptor: | (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | Authors: | Hughes, S.J, Casement, R, Ciulli, A. | Deposit date: | 2022-04-22 | Release date: | 2022-09-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Functional E3 ligase hotspots and resistance mechanisms to small-molecule degraders. Nat.Chem.Biol., 19, 2023
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4W9G
| pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(3-methyl-4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 6) | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9K
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-3-phenylpropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 14) | Descriptor: | N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9I
| pVHL:EloB:EloC in complex with (2S,4R)-1-((2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 10) | Descriptor: | (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9C
| pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(oxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 2) | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Hewitt, S, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9D
| pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methyloxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 3) | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Hewitt, S, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9H
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 7) | Descriptor: | N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9E
| pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 4) | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9F
| pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 5) | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | van Molle, I, Hewitt, S, Galdeano, C, Gadd, M.S, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9J
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-4-methylpentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 13) | Descriptor: | N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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4W9L
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-3,3-dimethylbutanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 15) | Descriptor: | N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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5T8R
| Crystal structure of human BAZ2A PHD zinc finger in complex with unmodified H3 10-mer | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, Histone H3.1, ... | Authors: | Amato, A, Gadd, M.S, Bortoluzzi, A, Ciulli, A. | Deposit date: | 2016-09-08 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis of molecular recognition of helical histone H3 tail by PHD finger domains. Biochem. J., 474, 2017
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1YJQ
| Crystal structure of ketopantoate reductase in complex with NADP+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-dehydropantoate 2-reductase, ACETATE ION, ... | Authors: | Lobley, C.M.C, Ciulli, A, Whitney, H.M, Williams, G, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2005-01-15 | Release date: | 2005-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound. Biochemistry, 44, 2005
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5T35
| The PROTAC MZ1 in complex with the second bromodomain of Brd4 and pVHL:ElonginC:ElonginB | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Transcription elongation factor B polypeptide 1, ... | Authors: | Gadd, M.S, Zengerle, M, Ciulli, A. | Deposit date: | 2016-08-24 | Release date: | 2017-03-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of PROTAC cooperative recognition for selective protein degradation. Nat. Chem. Biol., 13, 2017
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7ZLN
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 11 | Descriptor: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLS
| co-crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 13 | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLR
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 13 | Descriptor: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLM
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound MN551 | Descriptor: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLP
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 9 | Descriptor: | Elongin-B, Elongin-C, PHOSPHATE ION, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLO
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 12 | Descriptor: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | Authors: | Ramachandran, S, Ciulli, A, Makukhin, N. | Deposit date: | 2022-04-15 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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5LLI
| pVHL:EloB:EloC in complex with VH298 | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | Deposit date: | 2016-07-27 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Potent and selective chemical probe of hypoxic signalling downstream of HIF-alpha hydroxylation via VHL inhibition. Nat Commun, 7, 2016
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6FAP
| Crystal structure of human BAZ2A PHD zinc finger in complex with Fr23 | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, PHOSPHATE ION, ... | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | Deposit date: | 2017-12-16 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach. ACS Chem. Biol., 13, 2018
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