3K6J
| Crystal structure of the dehydrogenase part of multifuctional enzyme 1 from C.elegans | Descriptor: | PHOSPHATE ION, Protein F01G10.3, confirmed by transcript evidence, ... | Authors: | Ouyang, Z, Zhang, K, Zhai, Y, Lu, J, Sun, F. | Deposit date: | 2009-10-09 | Release date: | 2010-10-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the dehydrogenase part of multifuctional enzyme 1 from C.elegans To be Published
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8FTC
| Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor | Descriptor: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Chen, P, Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2023-01-11 | Release date: | 2023-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism. Acs Bio Med Chem Au, 3, 2023
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7MBI
| Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor | Descriptor: | 2,4,6-trimethylpyridine-3-carboxylic acid, 3C-like proteinase, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Authors: | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-03-31 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Peptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability. J.Med.Chem., 65, 2022
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6DAE
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6E3S
| Crystal Structure of the Heterodimeric HIF-2 Complex with Antagonist PT2385 | Descriptor: | 3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Wu, D, Su, X, Lu, J, Li, S, Hood, B, Vasile, S, Potluri, N, Diao, X, Kim, Y, Khorasanizadeh, S, Rastinejad, F. | Deposit date: | 2018-07-15 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Bidirectional modulation of HIF-2 activity through chemical ligands. Nat. Chem. Biol., 15, 2019
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6E3T
| Crystal Structure of the Heterodimeric HIF-2 Complex with Antagonist T1001 | Descriptor: | (6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Wu, D, Su, X, Lu, J, Li, S, Hood, B, Vasile, S, Potluri, N, Diao, X, Kim, Y, Khorasanizadeh, S, Rastinejad, F. | Deposit date: | 2018-07-15 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Bidirectional modulation of HIF-2 activity through chemical ligands. Nat. Chem. Biol., 15, 2019
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6E3U
| Crystal Structure of the Heterodimeric HIF-2 Complex with Agonist M1001 | Descriptor: | 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Wu, D, Su, X, Lu, J, Li, S, Hood, B, Vasile, S, Potluri, N, Diao, X, Kim, Y, Khorasanizadeh, S, Rastinejad, F. | Deposit date: | 2018-07-15 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Bidirectional modulation of HIF-2 activity through chemical ligands. Nat. Chem. Biol., 15, 2019
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3OMY
| Crystal structure of the pED208 TraM N-terminal domain | Descriptor: | GLYCEROL, MAGNESIUM ION, Protein traM | Authors: | Wong, J.J.W, Lu, J, Edwards, R.A, Frost, L.S, Mark Glover, J.N. | Deposit date: | 2010-08-27 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural basis of cooperative DNA recognition by the plasmid conjugation factor, TraM. Nucleic Acids Res., 39, 2011
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3ON0
| Crystal structure of the pED208 TraM-sbmA complex | Descriptor: | Protein traM, sbmA | Authors: | Wong, J.J.W, Lu, J, Edwards, R.A, Frost, L.S, Mark Glover, J.N. | Deposit date: | 2010-08-27 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.874 Å) | Cite: | Structural basis of cooperative DNA recognition by the plasmid conjugation factor, TraM. Nucleic Acids Res., 39, 2011
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3R7G
| Crystal structure of Spire KIND domain in complex with the tail of FMN2 | Descriptor: | Formin-2, Protein spire homolog 1 | Authors: | Kreutz, B, Vizcarra, C.L, Rodal, A.A, Toms, A.V, Lu, J, Quinlan, M.E, Eck, M.J. | Deposit date: | 2011-03-22 | Release date: | 2011-07-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the Spire KIND domain and insights into its interaction with Fmn-family formins Proc.Natl.Acad.Sci.USA, 2011
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3RBW
| Crystal structure of Spire KIND domain | Descriptor: | Protein spire homolog 1 | Authors: | Vizcarra, C.L, Kreutz, B, Rodal, A.A, Toms, A.V, Lu, J, Zheng, W, Quinlan, M.E, Eck, M.J. | Deposit date: | 2011-03-30 | Release date: | 2011-07-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of the Spire KIND domain and insights into its interaction with Fmn-family formins Proc.Natl.Acad.Sci.USA, 2011
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2KC5
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2LAS
| Molecular Determinants of Paralogue-Specific SUMO-SIM Recognition | Descriptor: | M-IR2_peptide, Small ubiquitin-related modifier 1 | Authors: | Namanja, A, Li, Y, Su, Y, Wong, S, Lu, J, Colson, L, Wu, C, Li, S, Chen, Y. | Deposit date: | 2011-03-20 | Release date: | 2011-12-14 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Insights into High Affinity Small Ubiquitin-like Modifier (SUMO) Recognition by SUMO-interacting Motifs (SIMs) Revealed by a Combination of NMR and Peptide Array Analysis. J.Biol.Chem., 287, 2012
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2PVJ
| Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | Descriptor: | 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | Deposit date: | 2007-05-09 | Release date: | 2008-05-13 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2. Bioorg.Med.Chem.Lett., 17, 2007
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2PVL
| Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | Descriptor: | 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | Deposit date: | 2007-05-09 | Release date: | 2008-05-13 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2. Bioorg.Med.Chem.Lett., 17, 2007
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2Q0K
| Oxidized thioredoxin reductase from Helicobacter pylori in complex with NADP+ | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase | Authors: | Sandalova, T, Gustafsson, T, Lu, J, Holmgren, A, Schneider, G. | Deposit date: | 2007-05-22 | Release date: | 2007-07-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | High-resolution structures of oxidized and reduced thioredoxin reductase from Helicobacter pylori. Acta Crystallogr.,Sect.D, 63, 2007
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2PVK
| Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | Descriptor: | 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | Deposit date: | 2007-05-09 | Release date: | 2008-05-13 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2. Bioorg.Med.Chem.Lett., 17, 2007
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2PVH
| Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | Descriptor: | Casein kinase II subunit alpha, N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | Deposit date: | 2007-05-09 | Release date: | 2008-05-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2. Bioorg.Med.Chem.Lett., 17, 2007
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2PVN
| Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | Descriptor: | Casein kinase II subunit alpha, N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | Deposit date: | 2007-05-09 | Release date: | 2008-05-13 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2. Bioorg.Med.Chem.Lett., 17, 2007
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2PVM
| Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | Descriptor: | 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | Deposit date: | 2007-05-09 | Release date: | 2008-05-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2. Bioorg.Med.Chem.Lett., 17, 2007
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2Q0L
| Helicobacter pylori thioredoxin reductase reduced by sodium dithionite in complex with NADP+ | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase | Authors: | Sandalova, T, Gustafsson, T, Lu, J, Holmgren, A, Schneider, G. | Deposit date: | 2007-05-22 | Release date: | 2007-07-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | High-resolution structures of oxidized and reduced thioredoxin reductase from Helicobacter pylori. Acta Crystallogr.,Sect.D, 63, 2007
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7WUY
| The crystal structure of FinI in complex with SAM and fischerin | Descriptor: | 1,2-ETHANEDIOL, 3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{S},2~{R},5~{S},6~{S})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4-oxidanyl-1~{H}-pyridin-2-one, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhou, J, Lu, J. | Deposit date: | 2022-02-09 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The crystal structure of FinI in complex with SAM and fischerin To Be Published
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7X2S
| Crystal Structure of hetero-Diels-Alderase PycR1 in complex with Neosetophomone B and tropolone o-quinone methide | Descriptor: | (1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Zhou, J, Lu, J. | Deposit date: | 2022-02-26 | Release date: | 2023-04-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Calcium-dependent glycosylated enzyme in the tandem hetero-Diels-Alder reaction To Be Published
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7X2N
| Crystal structure of Diels-Alderase PycR1 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Zhou, J, Lu, J. | Deposit date: | 2022-02-25 | Release date: | 2023-04-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal structure of hetero-Diels-Alderase PycR1 To Be Published
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7X36
| Crystal Structure of hetero-Diels-Alderase EupfF | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhou, J, Lu, J. | Deposit date: | 2022-02-28 | Release date: | 2023-04-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Calcium-dependent glycosylated enzyme in the tandem hetero-Diels-Alder reaction To Be Published
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