6YF2
 
 | | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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6YF0
 | | FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution | | Descriptor: | 18-HYDROXYASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP1A, SULFATE ION | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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6YF3
 | | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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9J0J
 | | The crystal structure of Fe/2OG-dependent oxygenase DfmD | | Descriptor: | FE (III) ION, Fe/2OG-dependent oxygenase DfmD, GLYCEROL, ... | | Authors: | Wang, L, Chen, J, Zhou, J. | | Deposit date: | 2024-08-02 | | Release date: | 2025-06-18 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | An Alternative Mechanism for C-C Desaturation Underscores a Dual-Controlled Mechanism for the Fate of Radical Intermediate in Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenase DfmD.
J.Am.Chem.Soc., 147, 2025
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3D6M
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4US1
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | (3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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5XIM
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3CQU
 | | Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | | Descriptor: | Glycogen synthase kinase-3 beta, N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, RAC-alpha serine/threonine-protein kinase | | Authors: | Pandit, J. | | Deposit date: | 2008-04-03 | | Release date: | 2008-05-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis and structure based optimization of novel Akt inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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4V4W
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8HQI
 | | Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with inhibitor YH-53 | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Li, W.W, Zhang, J, Li, J. | | Deposit date: | 2022-12-13 | | Release date: | 2023-12-20 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structures of main proteases of SARS-CoV-2 variants bound to a benzothiazole-based inhibitor.
Acta Biochim.Biophys.Sin., 55, 2023
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8HQH
 | | Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with inhibitor YH-53 | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Zou, X.F, Zhang, J, Li, J. | | Deposit date: | 2022-12-13 | | Release date: | 2023-12-20 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structures of main proteases of SARS-CoV-2 variants bound to a benzothiazole-based inhibitor.
Acta Biochim.Biophys.Sin., 55, 2023
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3D6F
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3D48
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2I7K
 | | Solution Structure of the Bromodomain of Human BRD7 Protein | | Descriptor: | Bromodomain-containing protein 7 | | Authors: | Sun, H, Liu, J, Zhang, J, Huang, H, Wu, J, Shi, Y. | | Deposit date: | 2006-08-31 | | Release date: | 2007-07-10 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of BRD7 bromodomain and its interaction with acetylated peptides from histone H3 and H4
Biochem.Biophys.Res.Commun., 358, 2007
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4URW
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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8HQJ
 | | Crystal structure of SARS-Cov-2 main protease Y54C mutant in complex with inhibitor YH-53 | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Zhou, X.L, Zhang, J, Li, J. | | Deposit date: | 2022-12-13 | | Release date: | 2023-12-20 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structures of main proteases of SARS-CoV-2 variants bound to a benzothiazole-based inhibitor.
Acta Biochim.Biophys.Sin., 55, 2023
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3COG
 | | Crystal structure of human cystathionase (Cystathionine gamma lyase) in complex with DL-propargylglycine | | Descriptor: | (2S)-2-aminopent-4-enoic acid, Cystathionine gamma-lyase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Collins, R, Karlberg, T, Lehtio, L, Arrowsmith, C.H, Berglund, H, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Olesen, K, Persson, C, Schuler, H, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Sagermark, J, Busam, R.D, Welin, M, Weigelt, J, Wikstrom, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-03-28 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for the inhibition mechanism of human cystathionine gamma-lyase, an enzyme responsible for the production of H(2)S.
J.Biol.Chem., 284, 2009
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3CIO
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5XOB
 | | Crystal structure of apo TiaS (tRNAIle2 agmatidine synthetase) | | Descriptor: | MAGNESIUM ION, ZINC ION, tRNA(Ile2) 2-agmatinylcytidine synthetase TiaS | | Authors: | Dong, J. | | Deposit date: | 2017-05-27 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure of tRNA-Modifying Enzyme TiaS and Motions of Its Substrate Binding Zinc Ribbon.
J. Mol. Biol., 430, 2018
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4V4V
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5KCC
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Oxabicyclic Heptene Sulfonamide (OBHS-N) | | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2016-06-06 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.386 Å) | | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
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4URY
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | GTPASE HRAS, N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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3D5G
 | | Structure of ribonuclease Sa2 complexes with mononucleotides: new aspects of catalytic reaction and substrate recognition | | Descriptor: | Ribonuclease, SULFATE ION | | Authors: | Bauerova-Hlinkova, V, Dvorsky, R, Povazanec, F, Sevcik, J. | | Deposit date: | 2008-05-16 | | Release date: | 2009-05-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of RNase Sa2 complexes with mononucleotides - new aspects of catalytic reaction and substrate recognition
Febs J., 276, 2009
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8RWJ
 | | cryoEM structure of Acs1 filament determined by FilamentID | | Descriptor: | Acetyl-coenzyme A synthetase, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate | | Authors: | Hugener, J, Xu, J, Wettstein, R, Ioannidi, L, Velikov, D, Wollweber, F, Henggeler, A, Matos, J, Pilhofer, M. | | Deposit date: | 2024-02-05 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | FilamentID reveals the composition and function of metabolic enzyme polymers during gametogenesis.
Cell, 187, 2024
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8HQF
 | | Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with inhibitor YH-53 | | Descriptor: | N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, Non-structural protein 7 | | Authors: | Zeng, P, Zhang, J, Li, J. | | Deposit date: | 2022-12-13 | | Release date: | 2024-01-31 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Crystal structures of main proteases of SARS-CoV-2 variants bound to a benzothiazole-based inhibitor.
Acta Biochim.Biophys.Sin., 55, 2023
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