6W92
 
 | | Human UHRF1 TTD domain | | 分子名称: | E3 ubiquitin-protein ligase UHRF1 | | 著者 | Campbell, J.C, Chang, L, Sankaran, B, Young, D.W. | | 登録日 | 2020-03-21 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery.
Sci Rep, 11, 2021
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6VYJ
 | | Human UHRF1 TTD domain in complex with a fragment | | 分子名称: | 2,4-dimethylpyridine, E3 ubiquitin-protein ligase UHRF1, beta-D-glucopyranose | | 著者 | Campbell, J.C, Chang, L, Young, D.W. | | 登録日 | 2020-02-26 | | 公開日 | 2021-01-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery.
Sci Rep, 11, 2021
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1OGW
 | | Synthetic Ubiquitin with fluoro-Leu at 50 and 67 | | 分子名称: | UBIQUITIN | | 著者 | Alexeev, D, Ramage, R, Young, D.W, Sawyer, L. | | 登録日 | 2003-05-13 | | 公開日 | 2003-05-30 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Synthesis, Structural and Biological Studies of Ubiquitin Mutants Containing (2S, 4S)-5-Fluoroleucine Residues Strategically Placed in the Hydrophobic Core
Chembiochem, 4, 2003
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4J1R
 | | Crystal Structure of GSK3b in complex with inhibitor 15R | | 分子名称: | (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION, ... | | 著者 | Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | 登録日 | 2013-02-01 | | 公開日 | 2013-03-20 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.702 Å) | | 主引用文献 | Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor
To be Published
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4J71
 | | Crystal Structure of GSK3b in complex with inhibitor 1R | | 分子名称: | (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, CHLORIDE ION, Glycogen synthase kinase-3 beta, ... | | 著者 | Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | 登録日 | 2013-02-12 | | 公開日 | 2013-03-20 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor
To be Published
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7UR9
 | | SARS-Cov2 Main protease in complex with inhibitor CDD-1845 | | 分子名称: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase nsp5 | | 著者 | Lu, S, Palzkill, T. | | 登録日 | 2022-04-21 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7URB
 | | Sars-Cov2 Main Protease in complex with CDD-1733 | | 分子名称: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | 著者 | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | 登録日 | 2022-04-21 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7US4
 | | Sars-Cov2 Main Protease in complex with CDD-1819 | | 分子名称: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | 著者 | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | 登録日 | 2022-04-22 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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8VF6
 | | Crystal structure of Serine/threonine-protein kinase 33 (STK33) Kinase Domain in complex with inhibitor CDD-2211 | | 分子名称: | Serine/threonine-protein kinase 33, {3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone | | 著者 | Ta, H.M, Kim, C, Ku, K.A, Matzuk, M.M. | | 登録日 | 2023-12-21 | | 公開日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Reversible male contraception by targeted inhibition of serine/threonine kinase 33.
Science, 384, 2024
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7LTN
 | | Crystal structure of Mpro in complex with inhibitor CDD-1713 | | 分子名称: | 2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide, 3C-like proteinase | | 著者 | Lu, S, Palzkill, T, Matzuk, M, Young, D, Melek, N, Chamakuri, S. | | 登録日 | 2021-02-19 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | DNA-encoded chemistry technology yields expedient access to SARS-CoV-2 M pro inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7TGR
 | | Structure of SARS-CoV-2 main protease in complex with GC376 | | 分子名称: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | | 著者 | Esler, M.A, Shi, K, Aihara, H, Harris, R.S. | | 登録日 | 2022-01-09 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Gain-of-Signal Assays for Probing Inhibition of SARS-CoV-2 M pro /3CL pro in Living Cells.
Mbio, 13, 2022
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7UBO
 | | Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor CCD-956 | | 分子名称: | Bromodomain testis-specific protein, DIMETHYL SULFOXIDE, N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide | | 著者 | Ta, H.M, Modukuri, R.K, Yu, Z, Tan, Z, Matzuk, M.M, Kim, C. | | 登録日 | 2022-03-15 | | 公開日 | 2022-06-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Discovery of potent BET bromodomain 1 stereoselective inhibitors using DNA-encoded chemical library selections.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7L99
 | | Crystal structure of BRDT bromodomain 2 in complex with CDD-1302 | | 分子名称: | Bromodomain testis-specific protein, N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carboxamide, O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500) | | 著者 | Sharma, R, Yu, Z, Ku, A.F, Anglin, J.L, Ucisik, M.N, Faver, J.C, Sankaran, B, Kim, C, Matzuk, M.M. | | 登録日 | 2021-01-03 | | 公開日 | 2021-06-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery and characterization of bromodomain 2-specific inhibitors of BRDT.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7L9A
 | | Crystal structure of BRDT bromodomain 2 in complex with CDD-1102 | | 分子名称: | BETA-MERCAPTOETHANOL, Bromodomain testis-specific protein, N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide | | 著者 | Sharma, R, Kaur, G, Yu, Z, Ku, A.F, Anglin, J.L, Ucisik, M.N, Faver, J.C, Sankaran, B, Kim, C, Matzuk, M.M. | | 登録日 | 2021-01-03 | | 公開日 | 2021-06-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Discovery and characterization of bromodomain 2-specific inhibitors of BRDT.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3IDA
 | | Thermostable Cocaine Esterase with mutations L169K and G173Q, bound to DTT adduct | | 分子名称: | (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL, CHLORIDE ION, Cocaine esterase, ... | | 著者 | Tesmer, J.J.G, Nance, M.R. | | 登録日 | 2009-07-20 | | 公開日 | 2010-03-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A thermally stable form of bacterial cocaine esterase: a potential therapeutic agent for treatment of cocaine abuse.
Mol.Pharmacol., 77, 2010
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