8P64
| Co-crystal structure of PD-L1 with low molecular weight inhibitor | 分子名称: | Programmed cell death 1 ligand 1, ~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine | 著者 | Plewka, J, Magiera-Mularz, K, van der Straat, R, Draijer, R, Surmiak, E, Butera, R, Land, L, Musielak, B, Domling, A. | 登録日 | 2023-05-25 | 公開日 | 2024-03-06 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (3.312 Å) | 主引用文献 | 1,5-Disubstituted tetrazoles as PD-1/PD-L1 antagonists. Rsc Med Chem, 15, 2024
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7BEA
| Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor | 分子名称: | 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine, Programmed cell death 1 ligand 1 | 著者 | Magiera-Mularz, K, Butera, R, Wazynska, M, Holak, T, Domling, A. | 登録日 | 2020-12-22 | 公開日 | 2021-06-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Imidazopyridines as PD-1/PD-L1 Antagonists. Acs Med.Chem.Lett., 12, 2021
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6R8G
| Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with 4-(3,4-difluorophenyl)thiazol-2-amine | 分子名称: | 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine, Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | 登録日 | 2019-04-01 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A Fragment-Based Approach Identifies an Allosteric Pocket that Impacts Malate Dehydrogenase Activity Commun Biol, 2021
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6T2E
| Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions | 分子名称: | E3 ubiquitin-protein ligase Mdm2, Stapled peptide GAR300-Gm | 著者 | Groves, R.M, Ali, M.A, Atmaj, J, van Oosterwijk, N, Domling, A, Rivera, G.D, Ricardo, G.M. | 登録日 | 2019-10-08 | 公開日 | 2020-01-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions. Angew.Chem.Int.Ed.Engl., 59, 2020
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6T2D
| Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions | 分子名称: | 2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | 著者 | Groves, R.M, Ali, M.A, Atmaj, J, van Oosterwijk, N, Domling, A, Rivera, G.D, Ricardo, G.M. | 登録日 | 2019-10-08 | 公開日 | 2020-01-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions. Angew.Chem.Int.Ed.Engl., 59, 2020
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6ZRT
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir | 分子名称: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease | 著者 | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | 登録日 | 2020-07-14 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
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6ZRU
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | 分子名称: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | 著者 | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | 登録日 | 2020-07-14 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
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6T2F
| Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions | 分子名称: | 2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide, E3 ubiquitin-protein ligase Mdm2, MDM2 in complex with GAR300-Am | 著者 | Groves, R.M, Ali, M.A, Atmaj, J, van Oosterwijk, N, Domling, A, Rivera, G.D, Ricardo, G.M. | 登録日 | 2019-10-08 | 公開日 | 2020-01-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions. Angew.Chem.Int.Ed.Engl., 59, 2020
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5OAI
| Structure of MDM2 with low molecular weight inhibitor | 分子名称: | 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | 著者 | Twarda-Clapa, A, Neochoritis, C.G, Grudnik, P, Dubin, G, Domling, A, Holak, T.A. | 登録日 | 2017-06-22 | 公開日 | 2019-02-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A fluorinated indole-based MDM2 antagonist selectively inhibits the growth of p53wtosteosarcoma cells. Febs J., 286, 2019
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7NT1
| Crystal structure of SARS CoV2 main protease in complex with FSP007 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NTV
| Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map) | 分子名称: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-10 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.065 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT2
| Crystal structure of SARS CoV2 main protease in complex with FSP006 | 分子名称: | 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.145 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NUK
| Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map) | 分子名称: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-12 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT3
| Crystal structure of SARS CoV2 main protease in complex with FSCU015 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.325 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Y91
| Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with NADH | 分子名称: | Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | 登録日 | 2020-03-06 | 公開日 | 2021-03-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity. Commun Biol, 4, 2021
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3TU1
| Exhaustive Fluorine Scanning towards Potent p53-MDM2 Antagonist | 分子名称: | 3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | 著者 | Wolf, S, Huang, Y, Koes, D, Popowicz, G.M, Camacho, C.J, Holak, T.A, Doemling, A. | 登録日 | 2011-09-15 | 公開日 | 2011-11-02 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.603 Å) | 主引用文献 | Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists. Chemmedchem, 7, 2012
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3LBL
| Structure of human MDM2 protein in complex with Mi-63-analog | 分子名称: | (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2 | 著者 | Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A. | 登録日 | 2010-01-08 | 公開日 | 2010-03-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery Cell Cycle, 9, 2010
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3LBK
| Structure of human MDM2 protein in complex with a small molecule inhibitor | 分子名称: | 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A. | 登録日 | 2010-01-08 | 公開日 | 2010-03-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery Cell Cycle, 9, 2010
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3LBJ
| Structure of human MDMX protein in complex with a small molecule inhibitor | 分子名称: | N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine, Protein Mdm4, SULFATE ION | 著者 | Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A. | 登録日 | 2010-01-08 | 公開日 | 2010-03-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery Cell Cycle, 9, 2010
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5J7F
| Structure of MDM2 with low molecular weight inhibitor with aliphatic linker. | 分子名称: | 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid, E3 ubiquitin-protein ligase Mdm2 | 著者 | Twarda-Clapa, A, Kubica, K, Guzik, K, Dubin, G, Holak, T.A. | 登録日 | 2016-04-06 | 公開日 | 2017-05-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers. J. Med. Chem., 60, 2017
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5J7G
| Structure of MDM2 with low molecular weight inhibitor with aliphatic linker. | 分子名称: | 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid, E3 ubiquitin-protein ligase Mdm2 | 著者 | Twarda-Clapa, A, Kubica, K, Guzik, K, Dubin, G, Holak, T.A. | 登録日 | 2016-04-06 | 公開日 | 2017-05-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers. J. Med. Chem., 60, 2017
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4MDN
| Structure of a novel submicromolar MDM2 inhibitor | 分子名称: | 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Bista, M, Popowicz, G, Holak, T.A. | 登録日 | 2013-08-23 | 公開日 | 2013-11-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.905 Å) | 主引用文献 | Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction. Structure, 21, 2013
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4MDQ
| Structure of a novel submicromolar MDM2 inhibitor | 分子名称: | 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide, E3 ubiquitin-protein ligase Mdm2 | 著者 | Bista, M, Popowicz, G, Holak, T.A. | 登録日 | 2013-08-23 | 公開日 | 2013-11-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.119 Å) | 主引用文献 | Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction. Structure, 21, 2013
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6R3K
| Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | 分子名称: | (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, Programmed cell death 1 ligand 1 | 著者 | Zak, K.M, Grudnik, P, Skalniak, L, Dubin, G, Holak, T.A. | 登録日 | 2019-03-20 | 公開日 | 2019-04-03 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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4ZFI
| Structure of Mdm2 with low molecular weight inhibitor | 分子名称: | (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one, E3 ubiquitin-protein ligase Mdm2 | 著者 | Zak, K.M, Twarda-Clapa, A, Wrona, E.M, Grudnik, P, Dubin, G, Holak, T.A. | 登録日 | 2015-04-21 | 公開日 | 2016-10-19 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction. ACS Chem. Biol., 11, 2016
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