5NGZ
| 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
|
|
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) | 分子名称: | (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, ... | 著者 | Soares, P, Lucas, X, Ciulli, A. | 登録日 | 2018-01-31 | 公開日 | 2018-04-11 | 最終更新日 | 2018-06-20 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands. Bioorg. Med. Chem., 26, 2018
|
|
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) | 分子名称: | Elongin-B, Elongin-C, von Hippel-Lindau disease tumor suppressor, ... | 著者 | Soares, P, Lucas, X, Ciulli, A. | 登録日 | 2018-01-31 | 公開日 | 2018-04-11 | 最終更新日 | 2018-06-20 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands. Bioorg. Med. Chem., 26, 2018
|
|
6GMX
| pVHL:EloB:EloC in complex with 6-chlorothiochroman-4-one | 分子名称: | 6-chloranyl-2,3-dihydrothiochromen-4-one, ACETATE ION, Elongin-B, ... | 著者 | Van Molle, I, Lucas, X, Ciulli, A. | 登録日 | 2018-05-28 | 公開日 | 2018-08-08 | 最終更新日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (2.533 Å) | 主引用文献 | 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
|
|
6GMQ
| pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol | 分子名称: | (4-pyrrol-1-ylphenyl)methanol, ACETATE ION, Elongin-B, ... | 著者 | Van Molle, I, Lucas, X, Ciulli, A. | 登録日 | 2018-05-28 | 公開日 | 2018-08-22 | 最終更新日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (2.755 Å) | 主引用文献 | 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
|
|
6GMN
| pVHL:EloB:EloC in complex with methyl 4H-furo[3,2-b]pyrrole-5-carboxylate | 分子名称: | ACETATE ION, Elongin-B, Elongin-C, ... | 著者 | Van Molle, I, Lucas, X, Ciulli, A. | 登録日 | 2018-05-27 | 公開日 | 2018-08-08 | 最終更新日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | 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
|
|
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) | 分子名称: | Elongin-B, Elongin-C, von Hippel-Lindau disease tumor suppressor, ... | 著者 | Soares, P, Lucas, X, Ciulli, A. | 登録日 | 2018-01-31 | 公開日 | 2018-04-11 | 最終更新日 | 2018-06-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands. Bioorg. Med. Chem., 26, 2018
|
|
6GMR
| pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol | 分子名称: | (4-pyrrol-1-ylphenyl)methanol, Elongin-B, Elongin-C, ... | 著者 | Van Molle, I, Lucas, X, Ciulli, A. | 登録日 | 2018-05-28 | 公開日 | 2018-08-08 | 最終更新日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | 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
|
|
5N4W
| Crystal structure of the Cul2-Rbx1-EloBC-VHL ubiquitin ligase complex | 分子名称: | Cullin-2, E3 ubiquitin-protein ligase RBX1, Elongin-B, ... | 著者 | Cardote, T.A.F, Gadd, M.S, Ciulli, A. | 登録日 | 2017-02-11 | 公開日 | 2017-06-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (3.9 Å) | 主引用文献 | Crystal Structure of the Cul2-Rbx1-EloBC-VHL Ubiquitin Ligase Complex. Structure, 25, 2017
|
|
5NVV
| pVHL:EloB:EloC in complex with (2S,4R)-4-hydroxy-1-((S)-2-(2-hydroxyacetamido)-3,3-dimethylbutanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 3) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
5NW1
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(cyclobutanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 18) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-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 | Gadd, M.S, Soares, P, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
5NW0
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetamidocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 17) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-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 | Gadd, M.S, Soares, P, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
5NVZ
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetylcyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 16) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-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 | Gadd, M.S, Soares, P, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
5NVY
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-acetamidopropanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl) pyrrolidine-2-carboxamide (ligand 11) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Soares, P, Gadd, M.S, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
5NVW
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(cyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 6) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-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 | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
5NVX
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-fluorocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 10) | 分子名称: | Elongin-B, Elongin-C, N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
5NW2
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-3,3-dimethyl-2-(oxetane-3-carboxamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 19) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Gadd, M.S, Soares, P, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
|
|
4NRA
| Crystal Structure of the bromodomain of human BAZ2B in complex with compound-6 E11322 | 分子名称: | 1,2-ETHANEDIOL, 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Chaikuad, A, Felletar, I, Ferguson, F.M, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, 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 (1.85 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
|
|
5TYH
| |
7Z76
| Crystal structure of compound 10 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Bader, G, Boettcher, J, Wolkerstorfer, B. | 登録日 | 2022-03-15 | 公開日 | 2022-09-14 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo. Nat Commun, 13, 2022
|
|
7Z78
| Crystal structure of compound 4 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | 分子名称: | 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one, Probable global transcription activator SNF2L2, ZINC ION | 著者 | Bader, G, Boettcher, J, Wolkerstorfer, B. | 登録日 | 2022-03-15 | 公開日 | 2022-09-14 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo. Nat Commun, 13, 2022
|
|
7Z77
| Crystal structure of compound 6 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Bader, G, Boettcher, J, Wolkerstorfer, B. | 登録日 | 2022-03-15 | 公開日 | 2022-09-14 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo. Nat Commun, 13, 2022
|
|
4MQ6
| |
4MUH
| Crystal structure of pantothenate synthetase in complex with 2-(2-(5-acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | 分子名称: | 1,2-ETHANEDIOL, ETHANOL, Pantothenate synthetase, ... | 著者 | Silvestre, H.L, Blundell, T.L. | 登録日 | 2013-09-21 | 公開日 | 2014-08-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem, 11, 2016
|
|
4MUF
| |