9FT1
| Yeast 20S proteasome in complex with epoxyketone inhibitor 13 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | 著者 | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | 登録日 | 2024-06-23 | 公開日 | 2024-07-10 | 最終更新日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites to be published
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9FT0
| Yeast 20S proteasome in complex with epoxyketone inhibitor 42 | 分子名称: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | 著者 | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | 登録日 | 2024-06-23 | 公開日 | 2024-07-10 | 最終更新日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites to be published
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9FSV
| Yeast 20S proteasome with human beta2i (1-53) in complex with epoxyketone inhibitor 42 | 分子名称: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | 著者 | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | 登録日 | 2024-06-22 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites to be published
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9FST
| Yeast 20S proteasome with human beta1i (1-51) in complex with epoxyketone inhibitor LU-001i | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | 登録日 | 2024-06-21 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites To Be Published
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9FQJ
| E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | 分子名称: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | 著者 | Schimpl, M. | 登録日 | 2024-06-17 | 公開日 | 2024-07-31 | 最終更新日 | 2024-09-04 | 実験手法 | X-RAY DIFFRACTION (1.563 Å) | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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9FQI
| E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | 分子名称: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | 著者 | Schimpl, M. | 登録日 | 2024-06-17 | 公開日 | 2024-07-31 | 最終更新日 | 2024-09-04 | 実験手法 | X-RAY DIFFRACTION (1.954 Å) | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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9FQH
| E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | 分子名称: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | 著者 | Schimpl, M. | 登録日 | 2024-06-17 | 公開日 | 2024-07-31 | 最終更新日 | 2024-09-04 | 実験手法 | X-RAY DIFFRACTION (1.786 Å) | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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9FMM
| Structure of human ACE2 in complex with a fluorinated small molecule inhibitor | 分子名称: | (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Benoit, R.B, Rodrigues, M.J, Wieser, M.M. | 登録日 | 2024-06-06 | 公開日 | 2024-07-17 | 最終更新日 | 2024-08-14 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Development of radiofluorinated MLN-4760 derivatives for PET imaging of the SARS-CoV-2 entry receptor ACE2. Eur J Nucl Med Mol Imaging, 2024
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9FLC
| Crystal structure of haspin (GSG2) in complex with MU1668 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine, GLYCEROL, ... | 著者 | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2024-06-04 | 公開日 | 2024-09-11 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Crystal structure of haspin (GSG2) in complex with MU1668 To Be Published
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9FLA
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9FJY
| Structure of the DNase I- and phalloidin-bound pointed end of F-actin (conformer 2). | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, Actin, ... | 著者 | Boiero Sanders, M, Oosterheert, W, Hofnagel, O, Bieling, P, Raunser, S. | 登録日 | 2024-05-31 | 公開日 | 2024-09-11 | 実験手法 | ELECTRON MICROSCOPY (3.79 Å) | 主引用文献 | Phalloidin and DNase I-bound F-actin pointed end structures reveal principles of filament stabilization and disassembly Nat Commun, 2024
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9FJW
| Solution NMR structure of a peptide encompassing residues 2-36 of the human formin INF2 | 分子名称: | Inverted formin-2 | 著者 | Jimenez, M.A, Comas, L, Labat-de-Hoz, L, Correas, I, Alonso, M.A. | 登録日 | 2024-05-31 | 公開日 | 2024-09-11 | 実験手法 | SOLUTION NMR | 主引用文献 | Structure and function of the N-terminal extension of the formin INF2. Cell Mol Life Sci, 79, 2022
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9FJU
| Structure of the DNase I- and phalloidin-bound pointed end of F-actin (conformer 1) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, Actin, ... | 著者 | Boiero Sanders, M, Oosterheert, W, Hofnagel, O, Bieling, P, Raunser, S. | 登録日 | 2024-05-31 | 公開日 | 2024-09-11 | 実験手法 | ELECTRON MICROSCOPY (3.84 Å) | 主引用文献 | Phalloidin and DNase I-bound F-actin pointed end structures reveal principles of filament stabilization and disassembly Nat Commun, 2024
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9FJN
| Solution NMR structure of a peptide encompassing residues 2-19 of the human formin INF2 | 分子名称: | Inverted formin-2 | 著者 | Jimenez, M.A, Comas, L, Labat-de-Hoz, L, Correas, I, Alonso, M.A. | 登録日 | 2024-05-31 | 公開日 | 2024-09-11 | 実験手法 | SOLUTION NMR | 主引用文献 | Structure and function of the N-terminal extension of the formin INF2. Cell Mol Life Sci, 79, 2022
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9FJE
| Expanded formalin inactivated CVB1 | 分子名称: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3 | 著者 | Plavec, Z, Butcher, S.J. | 登録日 | 2024-05-31 | 公開日 | 2024-07-31 | 実験手法 | ELECTRON MICROSCOPY (3.01 Å) | 主引用文献 | Comparison of structure and immunogenicity of CVB1-VLP and inactivated CVB1 vaccine candidates. Res Sq, 2024
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9FJD
| Expanded CVB1-VLP (Tween80) | 分子名称: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3 | 著者 | Plavec, Z, Butcher, S.J. | 登録日 | 2024-05-31 | 公開日 | 2024-07-31 | 実験手法 | ELECTRON MICROSCOPY (2.15 Å) | 主引用文献 | Comparison of structure and immunogenicity of CVB1-VLP and inactivated CVB1 vaccine candidates. Res Sq, 2024
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9FJC
| Compact CVB1-VLP (Tween80) | 分子名称: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | 著者 | Plavec, Z, Butcher, S.J. | 登録日 | 2024-05-30 | 公開日 | 2024-07-31 | 実験手法 | ELECTRON MICROSCOPY (2.15 Å) | 主引用文献 | Comparison of structure and immunogenicity of CVB1-VLP and inactivated CVB1 vaccine candidates. Res Sq, 2024
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9FIL
| Crystal Structure of reduced NuoEF variant E222K(NuoF) from Aquifex aeolicus bound to NAD+ | 分子名称: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | 著者 | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | 登録日 | 2024-05-29 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | 主引用文献 | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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9FIJ
| Crystal Structure of reduced NuoEF variant E222K(NuoF) from Aquifex aeolicus | 分子名称: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | 著者 | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | 登録日 | 2024-05-29 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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9FII
| Crystal Structure of oxidized NuoEF variant E222K(NuoF) from Aquifex aeolicus | 分子名称: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | 著者 | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | 登録日 | 2024-05-29 | 公開日 | 2024-07-17 | 最終更新日 | 2024-08-14 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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9FIH
| Crystal Structure of NuoEF variant P228R(NuoF) from Aquifex aeolicus bound to NADH under anoxic conditions after 10 min soaking | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, FE2/S2 (INORGANIC) CLUSTER, ... | 著者 | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | 登録日 | 2024-05-29 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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9FIF
| Crystal Structure of NuoEF variant P228R(NuoF) from Aquifex aeolicus bound to NADH under anoxic conditions | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, FE2/S2 (INORGANIC) CLUSTER, ... | 著者 | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | 登録日 | 2024-05-29 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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9FHP
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9FHE
| hKHK-C in complex with BI-9787 (pH 5.5) | 分子名称: | (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid, Ketohexokinase | 著者 | Ebenhoch, R, Pautsch, A. | 登録日 | 2024-05-27 | 公開日 | 2024-09-04 | 実験手法 | X-RAY DIFFRACTION (2.313 Å) | 主引用文献 | Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability. Bioorg.Med.Chem.Lett., 112, 2024
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9FHD
| hKHK-C in fomplex with BI-9787 | 分子名称: | (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid, Ketohexokinase, SULFATE ION | 著者 | Ebenhoch, R, Pautsch, A. | 登録日 | 2024-05-27 | 公開日 | 2024-09-04 | 実験手法 | X-RAY DIFFRACTION (1.845 Å) | 主引用文献 | Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability. Bioorg.Med.Chem.Lett., 112, 2024
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