8OW2
 
 | | Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938 | | 分子名称: | 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L. | | 登録日 | 2023-04-26 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | | 主引用文献 | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
|
|
5FI8
 | | Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine) | | 分子名称: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | 著者 | Deng, X, Kokkonda, S, Tomchick, D, Phillips, M. | | 登録日 | 2015-12-22 | | 公開日 | 2016-05-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Tetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity.
J.Med.Chem., 59, 2016
|
|
5HO8
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, SULFATE ION | | 著者 | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | 登録日 | 2016-01-19 | | 公開日 | 2016-06-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
1VRU
 | | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | | 分子名称: | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE, HIV-1 REVERSE TRANSCRIPTASE | | 著者 | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | | 登録日 | 1995-04-19 | | 公開日 | 1996-04-03 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
|
|
1VRT
 | | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | | 著者 | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | | 登録日 | 1995-04-19 | | 公開日 | 1996-04-03 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
|
|
2CJB
 | | Crystal structure of Methanosarcina barkeri seryl-tRNA synthetase complexed with serine | | 分子名称: | CHLORIDE ION, SERINE, SERYL-TRNA SYNTHETASE, ... | | 著者 | Bilokapic, S, Maier, T, Ahel, D, Gruic-Sovulj, I, Soll, D, Weygand-Durasevic, I, Ban, N. | | 登録日 | 2006-03-30 | | 公開日 | 2006-06-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structure of the Unusual Seryl-tRNA Synthetase Reveals a Distinct Zinc-Dependent Mode of Substrate Recognition
Embo J., 25, 2006
|
|
6O0C
 | | NMR ensemble of computationally designed protein XAA_GVDQ mutant M4L | | 分子名称: | Design construct XAA_GVDQ mutant M4L | | 著者 | Wei, K.Y, Moschidi, D, Nerli, S, Sgourakis, N, Baker, D. | | 登録日 | 2019-02-15 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Computational design of closely related proteins that adopt two well-defined but structurally divergent folds.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
7NEV
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2021-02-05 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
2DNJ
 | |
7PQO
 | | Catalytic fragment of MASP-1 in complex with P1 site mutant ecotin | | 分子名称: | Ecotin, GLYCEROL, Mannan-binding lectin serine protease 1, ... | | 著者 | Harmat, V, Fodor, K, Heja, D. | | 登録日 | 2021-09-17 | | 公開日 | 2022-05-18 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3.39 Å) | | 主引用文献 | Synergy of protease-binding sites within the ecotin homodimer is crucial for inhibition of MASP enzymes and for blocking lectin pathway activation.
J.Biol.Chem., 298, 2022
|
|
7PQN
 | | Catalytic fragment of MASP-2 in complex with ecotin | | 分子名称: | Ecotin, GLYCEROL, Mannan-binding lectin serine protease 2 A chain, ... | | 著者 | Harmat, V, Fodor, K, Heja, D. | | 登録日 | 2021-09-17 | | 公開日 | 2022-05-18 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.400015 Å) | | 主引用文献 | Synergy of protease-binding sites within the ecotin homodimer is crucial for inhibition of MASP enzymes and for blocking lectin pathway activation.
J.Biol.Chem., 298, 2022
|
|
8TXO
 | | E. coli DNA-directed RNA polymerase transcription elongation complex bound to the unnatural dZ-PTP base pair in the active site | | 分子名称: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | 著者 | Aiyer, S, Shan, Z, Oh, J, Wang, D, Tan, Y.Z, Lyumkis, D. | | 登録日 | 2023-08-23 | | 公開日 | 2024-01-24 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Overcoming resolution attenuation during tilted cryo-EM data collection.
Nat Commun, 15, 2024
|
|
8U3B
 | | Cryo-EM structure of E. coli NarL-transcription activation complex at 3.2A | | 分子名称: | DNA (69-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | 著者 | Liu, B, Kompaniiets, D, Wang, D. | | 登録日 | 2023-09-07 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-02-21 | | 実験手法 | ELECTRON MICROSCOPY (3.23 Å) | | 主引用文献 | Structural basis for transcription activation by the nitrate-responsive regulator NarL.
Nucleic Acids Res., 52, 2024
|
|
5F2P
 | | Crystal structure of the BRD9 bromodomain in complex with compound 3. | | 分子名称: | 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one, BRD9 | | 著者 | Nar, H, Fiegen, D, Zoephel, A, Bader, G. | | 登録日 | 2015-12-02 | | 公開日 | 2016-03-09 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
|
|
1XG2
 | | Crystal structure of the complex between pectin methylesterase and its inhibitor protein | | 分子名称: | Pectinesterase 1, Pectinesterase inhibitor | | 著者 | Di Matteo, A, Raiola, A, Camardella, L, Giovane, A, Bonivento, D, De Lorenzo, G, Cervone, F, Bellincampi, D, Tsernoglou, D. | | 登録日 | 2004-09-16 | | 公開日 | 2005-03-22 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structural Basis for the Interaction between Pectin Methylesterase and a Specific Inhibitor Protein
Plant Cell, 17, 2005
|
|
5FWQ
 | | Apo structure of human Leukotriene A4 hydrolase | | 分子名称: | ACETATE ION, HUMAN LEUKOTRIENE A4 HYDROLASE, IMIDAZOLE, ... | | 著者 | Wittmann, S.K, Kalinowsky, L, Kramer, J, Bloecher, R, Steinhilber, D, Pogoryelov, D, Proschak, E, Heering, J. | | 登録日 | 2016-02-19 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.047 Å) | | 主引用文献 | Thermodynamic properties of leukotriene A4hydrolase inhibitors.
Bioorg.Med.Chem., 24, 2016
|
|
5XM2
 | | Human N-terminal domain of FACT complex subunit SPT16 | | 分子名称: | DI(HYDROXYETHYL)ETHER, FACT complex subunit SPT16, GLYCEROL | | 著者 | Xu, S, Li, H, Dou, Y, Chen, Y, Jiang, H, Lu, D, Wang, M, Su, D. | | 登録日 | 2017-05-12 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.187 Å) | | 主引用文献 | The structural basis of human Spt16 N-terminal domain interaction with histone (H3-H4)2tetramer.
Biochem.Biophys.Res.Commun., 508, 2019
|
|
8UPV
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 33 | | 分子名称: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | 著者 | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | 登録日 | 2023-10-23 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
|
|
8UPW
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | | 分子名称: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | 著者 | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | 登録日 | 2023-10-23 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
|
|
2BEG
 | | 3D Structure of Alzheimer's Abeta(1-42) fibrils | | 分子名称: | Amyloid beta A4 protein | | 著者 | Luhrs, T, Ritter, C, Adrian, M, Riek-Loher, D, Bohrmann, B, Dobeli, H, Schubert, D, Riek, R. | | 登録日 | 2005-10-24 | | 公開日 | 2005-11-22 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 3D structure of Alzheimer's amyloid-{beta}(1-42) fibrils.
Proc.Natl.Acad.Sci.Usa, 102, 2005
|
|
1YCY
 | | Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus | | 分子名称: | Conserved hypothetical protein | | 著者 | Huang, L, Liu, Z.-J, Lee, D, Tempel, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Zhou, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | 登録日 | 2004-12-23 | | 公開日 | 2005-02-22 | | 最終更新日 | 2017-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus
To be published
|
|
8UPS
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 5 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | | 著者 | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | | 登録日 | 2023-10-23 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
|
|
8UTE
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 27 | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | 著者 | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | 登録日 | 2023-10-31 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
|
|
8UB3
 | | DpHF7 filament | | 分子名称: | DpHF7 filament | | 著者 | Lynch, E.M, Farrell, D, Shen, H, Kollman, J.M, DiMaio, F, Baker, D. | | 登録日 | 2023-09-22 | | 公開日 | 2024-04-10 | | 最終更新日 | 2024-08-07 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | De novo design of pH-responsive self-assembling helical protein filaments.
Nat Nanotechnol, 19, 2024
|
|
6BFT
 | |
