6SIS
| Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB | 分子名称: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | 著者 | Hughes, S.J, Testa, A, Ciulli, A. | 登録日 | 2019-08-10 | 公開日 | 2019-12-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Structure-Based Design of a Macrocyclic PROTAC. Angew.Chem.Int.Ed.Engl., 59, 2020
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4NRB
| Crystal Structure of the bromodomain of human BAZ2B in complex with compound-1 N01197 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | 著者 | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-11-26 | 公開日 | 2013-12-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
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7ZNT
| CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB | 分子名称: | (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, ... | 著者 | Hughes, S.J, Casement, R, Ciulli, A. | 登録日 | 2022-04-22 | 公開日 | 2022-09-14 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Functional E3 ligase hotspots and resistance mechanisms to small-molecule degraders. Nat.Chem.Biol., 19, 2023
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5BO4
| Structure of SOCS2:Elongin C:Elongin B from DMSO-treated crystals | 分子名称: | Suppressor of cytokine signaling 2, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2 | 著者 | Gadd, M.S, Bulatov, E, Ciulli, A. | 登録日 | 2015-05-27 | 公開日 | 2015-07-08 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Serendipitous SAD Solution for DMSO-Soaked SOCS2-ElonginC-ElonginB Crystals Using Covalently Incorporated Dimethylarsenic: Insights into Substrate Receptor Conformational Flexibility in Cullin RING Ligases. Plos One, 10, 2015
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5JZS
| HsaD bound to 3,5-dichloro-4-hydroxybenzoic acid | 分子名称: | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD, 3,5-dichloro-4-hydroxybenzoic acid | 著者 | 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. | 登録日 | 2016-05-17 | 公開日 | 2017-04-05 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | 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 | 分子名称: | 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 | 著者 | 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. | 登録日 | 2016-05-16 | 公開日 | 2017-04-05 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.102 Å) | 主引用文献 | 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 | 分子名称: | 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 | 著者 | 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. | 登録日 | 2016-05-16 | 公開日 | 2017-04-05 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | 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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8QVU
| Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | 分子名称: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | 登録日 | 2023-10-18 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QW6
| Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | 分子名称: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Zollman, D, Farnaby, W, Ciulli, A. | 登録日 | 2023-10-18 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QW7
| Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | 分子名称: | (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Zollman, D, Farnaby, W, Ciulli, A. | 登録日 | 2023-10-18 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 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) | 分子名称: | (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, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | 登録日 | 2014-08-27 | 公開日 | 2014-09-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | 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) | 分子名称: | 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, ... | 著者 | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | 登録日 | 2014-08-27 | 公開日 | 2014-09-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 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) | 分子名称: | (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, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | 登録日 | 2014-08-27 | 公開日 | 2014-09-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | 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) | 分子名称: | 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, ... | 著者 | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | 登録日 | 2014-08-27 | 公開日 | 2014-09-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 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) | 分子名称: | (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, ... | 著者 | van Molle, I, Hewitt, S, Galdeano, C, Gadd, M.S, Ciulli, A. | 登録日 | 2014-08-27 | 公開日 | 2014-09-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 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) | 分子名称: | 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, ... | 著者 | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | 登録日 | 2014-08-27 | 公開日 | 2014-09-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 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) | 分子名称: | (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, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | 登録日 | 2014-08-27 | 公開日 | 2014-09-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | 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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1YJQ
| Crystal structure of ketopantoate reductase in complex with NADP+ | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-dehydropantoate 2-reductase, ACETATE ION, ... | 著者 | Lobley, C.M.C, Ciulli, A, Whitney, H.M, Williams, G, Smith, A.G, Abell, C, Blundell, T.L. | 登録日 | 2005-01-15 | 公開日 | 2005-06-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound. Biochemistry, 44, 2005
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7ZLR
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 13 | 分子名称: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | 著者 | Ramachandran, S, Ciulli, A, Makukhin, N. | 登録日 | 2022-04-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | 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 | 分子名称: | Elongin-B, Elongin-C, PHOSPHATE ION, ... | 著者 | Ramachandran, S, Ciulli, A, Makukhin, N. | 登録日 | 2022-04-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | 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 | 分子名称: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | 著者 | Ramachandran, S, Ciulli, A, Makukhin, N. | 登録日 | 2022-04-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7ZLN
| Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 11 | 分子名称: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | 著者 | Ramachandran, S, Ciulli, A, Makukhin, N. | 登録日 | 2022-04-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | 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 | 分子名称: | Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ... | 著者 | Ramachandran, S, Ciulli, A, Makukhin, N. | 登録日 | 2022-04-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | 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 | 分子名称: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | 著者 | Ramachandran, S, Ciulli, A, Makukhin, N. | 登録日 | 2022-04-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | 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 | 分子名称: | (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, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | 登録日 | 2016-07-27 | 公開日 | 2016-11-09 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Potent and selective chemical probe of hypoxic signalling downstream of HIF-alpha hydroxylation via VHL inhibition. Nat Commun, 7, 2016
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