6XIP
| The 1.5 A Crystal Structure of the Co-factor Complex of NSP7 and the C-terminal Domain of NSP8 from SARS CoV-2 | 分子名称: | 1,2-ETHANEDIOL, Non-structural protein 7, Non-structural protein 8 | 著者 | Wilamowski, M, Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-06-20 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Transient and stabilized complexes of Nsp7, Nsp8, and Nsp12 in SARS-CoV-2 replication. Biophys.J., 120, 2021
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6O76
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7TEH
| Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-05 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TFR
| Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | 分子名称: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-07 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TDU
| Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-03 | 公開日 | 2022-03-02 | 最終更新日 | 2024-04-03 | 実験手法 | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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6U4Y
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6B8U
| Crystals Structure of B-Raf kinase domain in complex with an Imidazopyridinyl benzamide inhibitor | 分子名称: | Serine/threonine-protein kinase B-raf, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide | 著者 | Appleton, B.A, Murray, J, Shafer, C.M. | 登録日 | 2017-10-09 | 公開日 | 2017-11-22 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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3CIC
| Structure of BACE Bound to SCH709583 | 分子名称: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | 著者 | Strickland, C, Cumming, J. | 登録日 | 2008-03-11 | 公開日 | 2008-06-10 | 最終更新日 | 2017-10-25 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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6CHN
| Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate | 分子名称: | DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-22 | 公開日 | 2018-04-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCM
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | 分子名称: | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-07 | 公開日 | 2018-03-14 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCS
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6CHO
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | 分子名称: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-22 | 公開日 | 2018-04-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CKW
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile | 分子名称: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-03-01 | 公開日 | 2018-04-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCO
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6CCQ
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6CCN
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide | 分子名称: | (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide, Phosphopantetheine adenylyltransferase, SULFATE ION | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-07 | 公開日 | 2018-03-14 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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3CIB
| Structure of BACE Bound to SCH727596 | 分子名称: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | 著者 | Strickland, C, Cumming, J. | 登録日 | 2008-03-11 | 公開日 | 2008-06-10 | 最終更新日 | 2017-10-25 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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6CHM
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6CCK
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | 分子名称: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-07 | 公開日 | 2018-03-14 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCL
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | 分子名称: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-07 | 公開日 | 2018-03-14 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CHP
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3CID
| Structure of BACE Bound to SCH726222 | 分子名称: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | 著者 | Strickland, C, Cumming, J. | 登録日 | 2008-03-11 | 公開日 | 2008-06-10 | 最終更新日 | 2017-10-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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6CHL
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | 分子名称: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-22 | 公開日 | 2018-04-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CHQ
| Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | 分子名称: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | 著者 | Mamo, M, Appleton, B.A. | 登録日 | 2018-02-22 | 公開日 | 2018-04-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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5YVF
| Crystal structure of BFA1 | 分子名称: | BFA1 | 著者 | Pu, H, Zhang, L, Duan, Z.K, Peng, L.W, Liu, L. | 登録日 | 2017-11-25 | 公開日 | 2018-08-08 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.804 Å) | 主引用文献 | Nucleus-Encoded Protein BFA1 Promotes Efficient Assembly of the Chloroplast ATP Synthase Coupling Factor 1. Plant Cell, 30, 2018
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