5IUB
| Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IU7
| Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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3R24
| Crystal structure of nsp10/nsp16 complex of SARS coronavirus | Descriptor: | 2'-O-methyl transferase, Non-structural protein 10 and Non-structural protein 11, S-ADENOSYLMETHIONINE, ... | Authors: | Liu, X, Guo, D, Su, C, Chen, Y. | Deposit date: | 2011-03-13 | Release date: | 2011-10-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biochemical and structural insights into the mechanisms of SARS coronavirus RNA ribose 2'-O-methylation by nsp16/nsp10 protein complex. Plos Pathog., 7, 2011
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5FOD
| Crystal structure of the P.falciparum cytosolic leucyl-tRNA synthetase editing domain (space group P1) containing deletions of insertions 1 and 3 | Descriptor: | 1,2-ETHANEDIOL, LEUCYL-TRNA SYNTHETASE | Authors: | Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J. | Deposit date: | 2015-11-19 | Release date: | 2016-06-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase. Antimicrob.Agents Chemother., 60, 2016
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5FO4
| Crystal structure of the P.falciparum cytosolic leucyl-tRNA synthetase editing domain (space group P1) | Descriptor: | LEUCYL TRNA SYNTHASE | Authors: | Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J. | Deposit date: | 2015-11-18 | Release date: | 2016-06-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase. Antimicrob.Agents Chemother., 60, 2016
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5FOC
| Crystal structure of the P.falciparum cytosolic leucyl-tRNA synthetase editing domain (space group P21) | Descriptor: | LEUCYL-TRNA SYNTHETASE | Authors: | Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J. | Deposit date: | 2015-11-19 | Release date: | 2016-06-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase. Antimicrob.Agents Chemother., 60, 2016
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5FOF
| Crystal structure of the P.knowlesi cytosolic leucyl-tRNA synthetase editing domain | Descriptor: | LEUCYL-TRNA SYNTHETASE | Authors: | Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J. | Deposit date: | 2015-11-19 | Release date: | 2016-06-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase. Antimicrob.Agents Chemother., 60, 2016
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5IU8
| Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12f at 2.0A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IUA
| Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12b at 2.2A resolution | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IU4
| Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with ZM241385 at 1.7A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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7X4L
| Crystal structure of Bacteroides thetaiotaomicron glutamate decarboxylase mutant Y303F-PLP complex | Descriptor: | Glutamate decarboxylase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Liu, S, Guoming, D, Yulu, W, Boting, W, Xin, F. | Deposit date: | 2022-03-02 | Release date: | 2023-05-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Coordinated regulation of Bacteroides thetaiotaomicron glutamate decarboxylase activity by multiple elements under different pH. Food Chem, 403, 2023
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2MP0
| Protein Phosphorylation upon a Fleeting Encounter | Descriptor: | Glucose-specific phosphotransferase enzyme IIA component, PHOSPHITE ION, Phosphoenolpyruvate-protein phosphotransferase | Authors: | Xing, Q, Yang, J, Huang, P, Zhang, W, Tang, C. | Deposit date: | 2014-05-08 | Release date: | 2014-08-20 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Visualizing an ultra-weak protein-protein interaction in phosphorylation signaling. Angew.Chem.Int.Ed.Engl., 53, 2014
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7E47
| Crystal structure of compound 6 bound to MIF | Descriptor: | (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-2-[[(2R,4R)-2-(4-hydroxyphenyl)-4,5-bis(oxidanyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol, CHLORIDE ION, Macrophage migration inhibitory factor | Authors: | Fan, C.P, Yang, L, Guo, D.Y. | Deposit date: | 2021-02-10 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors. J.Agric.Food Chem., 69, 2021
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7E4B
| Crystal structure of MIF bound to compound 5 | Descriptor: | 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one, CHLORIDE ION, Macrophage migration inhibitory factor | Authors: | Fan, C.P, Guo, D.Y, Yang, L. | Deposit date: | 2021-02-11 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.772 Å) | Cite: | Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors. J.Agric.Food Chem., 69, 2021
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7E49
| Crystal structure of MIF bound to compound10 | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, Macrophage migration inhibitory factor | Authors: | Fan, C.P, Guo, D.Y, Yang, L. | Deposit date: | 2021-02-11 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.574 Å) | Cite: | Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors. J.Agric.Food Chem., 69, 2021
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7E4C
| Crystal structure of MIF bound to compound11 | Descriptor: | 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol, CHLORIDE ION, Macrophage migration inhibitory factor, ... | Authors: | Fan, C.P, Guo, D.Y, Yang, L. | Deposit date: | 2021-02-11 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors. J.Agric.Food Chem., 69, 2021
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7E4A
| Crystal structure of MIF bound to compound 13 | Descriptor: | CHLORIDE ION, Flavoxate, Macrophage migration inhibitory factor, ... | Authors: | Fa, C.P, Guo, D.Y, Yang, L. | Deposit date: | 2021-02-11 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.475 Å) | Cite: | Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors. J.Agric.Food Chem., 69, 2021
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4I8B
| Crystal Structure of Thioredoxin from Schistosoma Japonicum | Descriptor: | Thioredoxin | Authors: | Wu, Q, Peng, Y, Zhao, J, Li, X, Fan, X, Zhou, X, Chen, J, Luo, Z, Shi, D. | Deposit date: | 2012-12-03 | Release date: | 2013-12-04 | Last modified: | 2015-06-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Expression, characterization and crystal structure of thioredoxin from Schistosoma japonicum. Parasitology, 142, 2015
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6LAN
| Structure of CCDC50 and LC3B complex | Descriptor: | Coiled-coil domain-containing protein 50,Microtubule-associated proteins 1A/1B light chain 3B | Authors: | Liu, L, Li, J, Hou, P. | Deposit date: | 2019-11-12 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | A novel selective autophagy receptor, CCDC50, delivers K63 polyubiquitination-activated RIG-I/MDA5 for degradation during viral infection. Cell Res., 31, 2021
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4L72
| Crystal structure of MERS-CoV complexed with human DPP4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Wang, X.Q, Wang, N.S. | Deposit date: | 2013-06-13 | Release date: | 2013-08-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.005 Å) | Cite: | Structure of MERS-CoV spike receptor-binding domain complexed with human receptor DPP4 Cell Res., 23, 2013
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7E45
| Crystal structure of compound 7 bound to MIF | Descriptor: | (2R)-7-[(2R,3R,4R,5S,6S)-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one, CHLORIDE ION, Macrophage migration inhibitory factor | Authors: | Fan, C.P, Yang, L. | Deposit date: | 2021-02-10 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.433 Å) | Cite: | Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors. J.Agric.Food Chem., 69, 2021
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8HEF
| The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | Authors: | Yan, M, Zhang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-04-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Synthesis of deuterated S-217622 (Ensitrelvir) with antiviral activity against coronaviruses including SARS-CoV-2. Antiviral Res., 213, 2023
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