6YVF
 
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | 分子名称: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, 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, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, 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, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, 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 | 2020-04-28 | | 公開日 | 2020-05-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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4UWF
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | 分子名称: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | | 著者 | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | 登録日 | 2014-08-12 | | 公開日 | 2014-11-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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3DEJ
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | 分子名称: | (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate, Caspase-3 | | 著者 | Wu, J, Du, J, Li, J, Ding, J. | | 登録日 | 2008-06-10 | | 公開日 | 2008-09-02 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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4UWG
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | 分子名称: | (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | | 著者 | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | 登録日 | 2014-08-12 | | 公開日 | 2014-11-26 | | 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 (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4V6S
 | | Structural characterization of mRNA-tRNA translocation intermediates (class 3 of the six classes) | | 分子名称: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | 著者 | Agirrezabala, X, Liao, H, Schreiner, E, Fu, J, Ortiz-Meoz, R.F, Schulten, K, Green, R, Frank, J. | | 登録日 | 2011-12-09 | | 公開日 | 2014-07-09 | | 最終更新日 | 2025-03-19 | | 実験手法 | ELECTRON MICROSCOPY (13.1 Å) | | 主引用文献 | Structural characterization of mRNA-tRNA translocation intermediates.
Proc.Natl.Acad.Sci.USA, 109, 2012
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7N9J
 | | Crystal structure of H2DB in complex with HSF2 melanoma neoantigen | | 分子名称: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-B alpha chain, ... | | 著者 | Patskovsky, Y, Finnigan, J, Patskovska, L, Newman, J, Bhardwaj, N, Krogsgaard, M. | | 登録日 | 2021-06-18 | | 公開日 | 2022-06-22 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Structure of the complex between H2DB and melanoma HSF2 neoantigen YGFRNVVHI
To be Published
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7NA5
 | | Structure of the H2DB-TCR ternary complex with HSF2 melanoma neoantigen | | 分子名称: | 47BE7 TCR alpha chain, 47BE7 TCR beta chain, Beta-2-microglobulin, ... | | 著者 | Patskovsky, Y, Finnigan, J, Patskovska, L, Newman, J, Bhardwaj, N, Krogsgaard, M. | | 登録日 | 2021-06-19 | | 公開日 | 2022-06-22 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure of the TCR-H2DB ternary complex with melanoma HSF2 neoantigen YGFRNVVHI
To be Published
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4V0B
 | | Escherichia coli FtsH hexameric N-domain | | 分子名称: | ATP-DEPENDENT ZINC METALLOPROTEASE FTSH, SULFATE ION | | 著者 | Serek-Heuberger, J, Martin, J, Lupas, A.N, Hartmann, M.D. | | 登録日 | 2014-09-13 | | 公開日 | 2015-01-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Structure and Evolution of N-Domains in Aaa Metalloproteases.
J.Mol.Biol., 427, 2015
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4V06
 | | Crystal structure of human tryptophan hydroxylase 2 (TPH2), catalytic domain | | 分子名称: | FE (III) ION, IMIDAZOLE, TRYPTOPHAN 5-HYDROXYLASE 2 | | 著者 | Kopec, J, Oberholzer, A, Fitzpatrick, F, Newman, J, Tallant, C, Kiyani, W, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | | 登録日 | 2014-09-11 | | 公開日 | 2014-10-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | | 主引用文献 | Crystal Structure of Human Tryptophane Hydroxylase 2 (Tph2), Catalytic Domain
To be Published
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4V0Q
 | | Dengue Virus Full Length NS5 Complexed with SAH | | 分子名称: | ACETATE ION, GLYCEROL, NS5 POLYMERASE, ... | | 著者 | Zhao, Y, Soh, S, Zheng, J, Phoo, W.W, Swaminathan, K, Cornvik, T.C, Lim, S.P, Shi, P.-Y, Lescar, J, Vasudevan, S.G, Luo, D. | | 登録日 | 2014-09-18 | | 公開日 | 2015-01-28 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | A Crystal Structure of the Dengue Virus Ns5 Protein Reveals a Novel Inter-Domain Interface Essential for Protein Flexibility and Virus Replication.
Plos Pathog., 11, 2015
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9KLP
 | | Cryo-EM structure of ChCas12b-sgRNA-extended non-target DNA ternary complex (Complex-C) | | 分子名称: | C2c1 CRISPR-Cas endonuclease RuvC-like domain-containing protein, CALCIUM ION, Non-target DNA strand, ... | | 著者 | Li, Y, Li, J, Pei, X, Gan, J, Lin, J. | | 登録日 | 2024-11-14 | | 公開日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (2.87 Å) | | 主引用文献 | Catalytic-state structure of Candidatus Hydrogenedentes Cas12b revealed by cryo-EM studies.
Nucleic Acids Res., 53, 2025
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4WCZ
 | | Crystal structure of a putative enoyl-CoA hydratase/isomerase from Novosphingobium aromaticivorans | | 分子名称: | Enoyl-CoA hydratase/isomerase | | 著者 | Tkaczuk, K.L, Cooper, D.R, Chapman, H.C, Niedzialkowska, E, Cymborowski, M.T, Hillerich, B.S, Stead, M, Ahmed, M, Hammonds, J, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | 登録日 | 2014-09-05 | | 公開日 | 2014-12-03 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Crystal structure of a putative enoyl-CoA hydratase/isomerase from Novosphingobium aromaticivorans
to be published
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9KLO
 | | Cryo-EM structure of ChCas12b-sgRNA-extended non-target DNA ternary complex (Complex-B) | | 分子名称: | C2c1 CRISPR-Cas endonuclease RuvC-like domain-containing protein, CALCIUM ION, Non-target DNA strand, ... | | 著者 | Li, Y, Li, J, Pei, X, Gan, J, Lin, J. | | 登録日 | 2024-11-15 | | 公開日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (2.81 Å) | | 主引用文献 | Catalytic-state structure of Candidatus Hydrogenedentes Cas12b revealed by cryo-EM studies.
Nucleic Acids Res., 53, 2025
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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 | 2024-10-30 | | 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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9KLN
 | | Cryo-EM structure of ChCas12b-sgRNA-target DNA ternary complex (Complex-A) | | 分子名称: | C2c1 CRISPR-Cas endonuclease RuvC-like domain-containing protein, MAGNESIUM ION, Non-target DNA strand, ... | | 著者 | Li, Y, Li, J, Pei, X, Gan, J, Lin, J. | | 登録日 | 2024-11-14 | | 公開日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (2.55 Å) | | 主引用文献 | Catalytic-state structure of Candidatus Hydrogenedentes Cas12b revealed by cryo-EM studies.
Nucleic Acids Res., 53, 2025
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4USD
 | | Human STK10 (LOK) with SB-633825 | | 分子名称: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | 著者 | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | 登録日 | 2014-07-07 | | 公開日 | 2015-07-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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9KLQ
 | | Cryo-EM structure of ChCas12b-sgRNA-extended non-target DNA ternary complex (Complex-D) | | 分子名称: | C2c1 CRISPR-Cas endonuclease RuvC-like domain-containing protein, MAGNESIUM ION, Non-target DNA strand, ... | | 著者 | Li, Y, Li, J, Pei, X, Gan, J, Lin, J. | | 登録日 | 2024-11-14 | | 公開日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (3.11 Å) | | 主引用文献 | Catalytic-state structure of Candidatus Hydrogenedentes Cas12b revealed by cryo-EM studies.
Nucleic Acids Res., 53, 2025
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4USE
 | | Human STK10 (LOK) with SB-633825 | | 分子名称: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | 著者 | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | 登録日 | 2014-07-07 | | 公開日 | 2015-07-22 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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7O1Q
 | | Amyloid beta oligomer displayed on the alpha hemolysin scaffold | | 分子名称: | Alpha-hemolysin hybridized Abeta | | 著者 | Wu, J, Blum, T.B, Farrell, D.P, DiMaio, F, Abrahams, J.P, Luo, J. | | 登録日 | 2021-03-30 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Cryo-electron Microscopy Imaging of Alzheimer's Amyloid-beta 42 Oligomer Displayed on a Functionally and Structurally Relevant Scaffold.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4V6O
 | | Structural characterization of mRNA-tRNA translocation intermediates (class 4a of the six classes) | | 分子名称: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | 著者 | Agirrezabala, X, Liao, H, Schreiner, E, Fu, J, Ortiz-Meoz, R.F, Schulten, K, Green, R, Frank, J. | | 登録日 | 2011-12-07 | | 公開日 | 2014-07-09 | | 最終更新日 | 2025-03-19 | | 実験手法 | ELECTRON MICROSCOPY (14.7 Å) | | 主引用文献 | Structural characterization of mRNA-tRNA translocation intermediates.
Proc.Natl.Acad.Sci.USA, 109, 2012
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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 | 2024-11-20 | | 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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3JSD
 | | Insulin's biosynthesis and activity have opposing structural requirements: a new factor in neonatal diabetes mellitus | | 分子名称: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | 著者 | Weiss, M.A, Wan, Z.L, Dodson, E.J, Liu, M, Xu, B, Hua, Q.X, Turkenburg, M, Whittingham, J, Nakagawa, S.H, Huang, K, Hu, S.Q, Jia, W.H, Wang, S.H, Brange, J, Whittaker, J, Arvan, P, Katsoyannis, P.G, Dodson, G.G. | | 登録日 | 2009-09-10 | | 公開日 | 2010-09-15 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Insulin's biosynthesis and activity have opposing structural requirements: a new factor in neonatal diabetes mellitus
To be Published
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3CYR
 | | CYTOCHROME C3 FROM DESULFOVIBRIO DESULFURICANS ATCC 27774P | | 分子名称: | CYTOCHROME C3, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Simoes, P, Matias, P.M, Morais, J, Wilson, K, Dauter, Z, Carrondo, M.A. | | 登録日 | 1997-07-24 | | 公開日 | 1998-01-28 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Refinement of the Three-Dimensional Structures of Cytochrome C3 from Desulfovibrio Vulgaris Hildenborough at 1.67 Angstroms Resolution and from Desulfovibrio Desulfuricans Atcc 27774 at 1.6 Angstroms Resolution
Inorg.Chim.Acta., 273, 1998
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4LVG
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | 分子名称: | (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | | 著者 | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | 登録日 | 2013-07-26 | | 公開日 | 2013-09-25 | | 最終更新日 | 2025-05-07 | | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | | 主引用文献 | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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5K1I
 | | PDE4 crystal structure in complex with small molecule inhibitor | | 分子名称: | 4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid, MAGNESIUM ION, ZINC ION, ... | | 著者 | Segarra, V, Hernandez, B, Ferrer-Miralles, N, Korndoerfer, I, Aymami, J. | | 登録日 | 2016-05-18 | | 公開日 | 2016-12-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure-Activity Relationships.
J. Med. Chem., 59, 2016
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