3TL9
| crystal structure of HIV protease model precursor/Saquinavir complex | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ... | Authors: | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | Deposit date: | 2011-08-29 | Release date: | 2012-04-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry, 51, 2012
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3TKW
| Crystal structure of HIV protease model precursor/Darunavir complex | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | Deposit date: | 2011-08-29 | Release date: | 2012-04-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry, 51, 2012
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3TKG
| crystal structure of HIV model protease precursor/saquinavir complex | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ... | Authors: | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | Deposit date: | 2011-08-26 | Release date: | 2012-04-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry, 51, 2012
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6Y6O
| Structure of mature activin A with small molecule 42 | Descriptor: | (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | Deposit date: | 2020-02-26 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chem Sci, 11, 2020
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6Y6N
| Structure of mature activin A with small molecule 2 | Descriptor: | (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | Deposit date: | 2020-02-26 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chem Sci, 11, 2020
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7T2P
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7T4G
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3BZH
| Crystal structure of human ubiquitin-conjugating enzyme E2 E1 | Descriptor: | GLYCEROL, Ubiquitin-conjugating enzyme E2 E1 | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Li, Y, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2008-01-18 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. Mol Cell Proteomics, 11, 2012
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4F43
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4F41
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4A2W
| Structure of full-length duck RIG-I | Descriptor: | RETINOIC ACID INDUCIBLE PROTEIN I | Authors: | Kowalinski, E, Lunardi, T, McCarthy, A.A, Cusack, S. | Deposit date: | 2011-09-29 | Release date: | 2011-10-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Structural Basis for the Activation of Innate Immune Pattern Recognition Receptor Rig-I by Viral RNA. Cell(Cambridge,Mass.), 147, 2011
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4A36
| Structure of duck RIG-I helicase domain bound to 19-mer dsRNA and ATP transition state analogue | Descriptor: | 5'-R(*GP*CP*AP*UP*GP*CP*GP*AP*CP*CP*UP*CP*UP*GP *UP*UP*UP*GP*A)-3', 5'-R(*UP*CP*AP*AP*AP*CP*AP*GP*AP*GP*GP*UP*CP*GP *CP*AP*UP*GP*C)-3', ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Kowalinski, E, Lunardi, T, McCarthy, A.A, Cusack, S. | Deposit date: | 2011-09-30 | Release date: | 2011-10-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Structural Basis for the Activation of Innate Immune Pattern Recognition Receptor Rig-I by Viral RNA. Cell(Cambridge,Mass.), 147, 2011
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4A2V
| Structure of duck RIG-I C-terminal domain (CTD) | Descriptor: | GLYCEROL, RETINOIC ACID INDUCIBLE PROTEIN I, ZINC ION | Authors: | Kowalinski, E, Lunardi, T, McCarthy, A.A, Cusack, S. | Deposit date: | 2011-09-29 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structural Basis for the Activation of Innate Immune Pattern Recognition Receptor Rig-I by Viral RNA. Cell(Cambridge,Mass.), 147, 2011
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4A2P
| Structure of duck RIG-I helicase domain | Descriptor: | RETINOIC ACID INDUCIBLE PROTEIN I | Authors: | Kowalinski, E, Lunardi, T, McCarthy, A.A, Cusack, S. | Deposit date: | 2011-09-28 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Basis for the Activation of Innate Immune Pattern Recognition Receptor Rig-I by Viral RNA. Cell(Cambridge,Mass.), 147, 2011
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4I0Z
| Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | Descriptor: | 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE, 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4HZI
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2AWF
| Structure of human Ubiquitin-conjugating enzyme E2 G1 | Descriptor: | Ubiquitin-conjugating enzyme E2 G1 | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Newman, E.M, Finerty, P, Mackenzie, F, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2005-09-01 | Release date: | 2005-09-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. Mol Cell Proteomics, 11, 2012
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4A2X
| Structure of duck RIG-I C-terminal domain (CTD) with 14-mer dSRNA | Descriptor: | 5'-R(*CP*GP*CP*GP*UP*UP*GP*UP*UP*CP*UP*CP*CP*CP)-3', 5'-R(*GP*GP*GP*AP*GP*AP*AP*CP*AP*AP*CP*GP*CP*GP)-3', RETINOIC ACID INDUCIBLE PROTEIN I, ... | Authors: | Kowalinski, E, Lunardi, T, McCarthy, A.A, Cusack, S. | Deposit date: | 2011-09-29 | Release date: | 2011-10-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Structural basis for the activation of innate immune pattern-recognition receptor RIG-I by viral RNA. Cell, 147, 2011
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4A2Q
| Structure of duck RIG-I tandem CARDs and helicase domain | Descriptor: | RETINOIC ACID INDUCIBLE PROTEIN I | Authors: | Kowalinski, E, Lunardi, T, McCarthy, A.A, Cusack, S. | Deposit date: | 2011-09-28 | Release date: | 2011-10-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structural Basis for the Activation of Innate Immune Pattern Recognition Receptor Rig-I by Viral RNA. Cell(Cambridge,Mass.), 147, 2011
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4I10
| Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | Descriptor: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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2F4W
| Human ubiquitin-conjugating enzyme E2 J2 | Descriptor: | ubiquitin-conjugating enzyme E2, J2 | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Finerty Jr, P.J, Newman, E.M, Mackenzie, F, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2005-11-24 | Release date: | 2005-12-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. Mol Cell Proteomics, 11, 2012
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7OY4
| VDR complex of a side-chain hydroxylated derivatives of lithocholic acid | Descriptor: | (3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2021-06-23 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR). Bioorg.Chem., 115, 2021
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7OXZ
| VDR complex with a side-chain hydroxylated derivative of lithocholic acid | Descriptor: | (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2021-06-23 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR). Bioorg.Chem., 115, 2021
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1YRV
| Novel Ubiquitin-Conjugating Enzyme | Descriptor: | ubiquitin-conjugating ligase MGC351130 | Authors: | Walker, J.R, Choe, J, Avvakumov, G.V, Newman, E.M, MacKenzie, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2005-02-04 | Release date: | 2005-03-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. Mol Cell Proteomics, 11, 2012
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2A7L
| Structure of the human hypothetical ubiquitin-conjugating enzyme, LOC55284 | Descriptor: | Hypothetical ubiquitin-conjugating enzyme LOC55284, SODIUM ION | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Newman, E.M, Mackenzie, F, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2005-07-05 | Release date: | 2005-09-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. Mol Cell Proteomics, 11, 2012
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