8CQV
 
 | | Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_3392) | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FLAVIN MONONUCLEOTIDE, ... | | 著者 | Blaha, J, Adam, L, Beckham, K.S.H, Chojnowski, G, Wilmanns, M, Zimmermann, M. | | 登録日 | 2023-03-07 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural insights into the diversity of nitroreductase enzymes in Bacteroides thetaiotaomicron
To Be Published
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8CQU
 | | Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_1680) | | 分子名称: | CITRIC ACID, Putative NADH dehydrogenase/NAD(P)H nitroreductase, TERTIARY-BUTYL ALCOHOL | | 著者 | Blaha, J, Adam, L, Beckham, K.S.H, Chojnowski, G, Wilmanns, M, Zimmermann, M. | | 登録日 | 2023-03-07 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural insights into the diversity of nitroreductase enzymes in Bacteroides thetaiotaomicron
To Be Published
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8E6D
 | | Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | | 分子名称: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | 登録日 | 2022-08-22 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E61
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor | | 分子名称: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | | 登録日 | 2022-08-22 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6B
 | | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | | 分子名称: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | 登録日 | 2022-08-22 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6E
 | | Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor | | 分子名称: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, Orf1a protein | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Madden, T.K, Groutas, W.C. | | 登録日 | 2022-08-22 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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4WJA
 | | Crystal Structure of PAXX | | 分子名称: | Uncharacterized protein C9orf142 | | 著者 | Xing, M, Yang, M, Huo, W, Feng, F, Wei, L, Ning, S, Yan, Z, Li, W, Wang, Q, Hou, M, Dong, C, Guo, R, Gao, G, Ji, J, Lan, L, Liang, H, Xu, D. | | 登録日 | 2014-09-29 | | 公開日 | 2015-03-11 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Interactome analysis identifies a new paralogue of XRCC4 in non-homologous end joining DNA repair pathway.
Nat Commun, 6, 2015
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6U7L
 | | 2.75 Angstrom Crystal Structure of Galactarate Dehydratase from Escherichia coli. | | 分子名称: | CALCIUM ION, CHLORIDE ION, Galactarate dehydratase (L-threo-forming) | | 著者 | Minasov, G, Shuvalova, L, Wawrzak, Z, Dubrovska, I, Kiryukhina, O, Endres, M, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2019-09-03 | | 公開日 | 2019-11-06 | | 最終更新日 | 2021-01-27 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structure of galactarate dehydratase, a new fold in an enolase involved in bacterial fitness after antibiotic treatment.
Protein Sci., 29, 2020
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6DNA
 | | Crystal structure of T110A mutant human Glutamate oxaloacetate transaminase 1 (GOT1) | | 分子名称: | Aspartate aminotransferase, cytoplasmic, PYRIDOXAL-5'-PHOSPHATE, ... | | 著者 | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | | 登録日 | 2018-06-06 | | 公開日 | 2018-11-14 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors.
Biochemistry, 57, 2018
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7XHA
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7XHB
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2QHX
 | | Structure of Pteridine Reductase from Leishmania major complexed with a ligand | | 分子名称: | IODIDE ION, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Gibellini, F, Mcluskey, K, Tulloch, L, Hunter, W.N. | | 登録日 | 2007-07-03 | | 公開日 | 2007-12-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development.
Proc.Natl.Acad.Sci.USA, 105, 2008
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2FO7
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6DND
 | | Crystal structure of wild-type (WT) human Glutamate oxaloacetate transaminase 1 (GOT1) | | 分子名称: | Aspartate aminotransferase, cytoplasmic, PYRIDOXAL-5'-PHOSPHATE, ... | | 著者 | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | | 登録日 | 2018-06-06 | | 公開日 | 2018-11-14 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors.
Biochemistry, 57, 2018
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7XD7
 | | The pre-Tet-C state of wild-type Tetrahymena group I intron with 30nt 3'/5'-exon | | 分子名称: | MAGNESIUM ION, SPERMIDINE, The pre-Tet-C state molecule of co-transcriptional folded wild-type Tetrahymena group I intron with 30nt 3'/5'-exon | | 著者 | Luo, B, Zhang, C, Ling, X, Mukherjee, S, Jia, G, Xie, J, Jia, X, Liu, L, Baulin, E.F, Luo, Y, Jiang, L, Dong, H, Wei, X, Bujnicki, J.M, Su, Z. | | 登録日 | 2022-03-26 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | ELECTRON MICROSCOPY (3.02 Å) | | 主引用文献 | Cryo-EM reveals dynamics of Tetrahymena group I intron self-splicing
Nat Catal, 2023
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7XD3
 | | The relaxed pre-Tet-S1 state of wild-type Tetrahymena group I intron with 6nt 3'/5'-exon | | 分子名称: | MAGNESIUM ION, The relaxed pre-Tet-S1 state molecule of co-transcriptional folded wild-type Tetrahymena group I intron with 6nt 3'/5'-exon | | 著者 | Luo, B, Zhang, C, Ling, X, Mukherjee, S, Jia, G, Xie, J, Jia, X, Liu, L, Baulin, E.F, Luo, Y, Jiang, L, Dong, H, Wei, X, Bujnicki, J.M, Su, Z. | | 登録日 | 2022-03-26 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | ELECTRON MICROSCOPY (4.05 Å) | | 主引用文献 | Cryo-EM reveals dynamics of Tetrahymena group I intron self-splicing
Nat Catal, 2023
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7XD4
 | | The intermediate pre-Tet-S1 state of wild-type Tetrahymena group I intron with 6nt 3'/5'-exon | | 分子名称: | Co-transcriptional folded wild-type Tetrahymena group I intron with 6nt 3'/5'-exon, MAGNESIUM ION | | 著者 | Luo, B, Zhang, C, Ling, X, Mukherjee, S, Jia, G, Xie, J, Jia, X, Liu, L, Baulin, E.F, Luo, Y, Jiang, L, Dong, H, Wei, X, Bujnicki, J.M, Su, Z. | | 登録日 | 2022-03-26 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | ELECTRON MICROSCOPY (3.89 Å) | | 主引用文献 | Cryo-EM reveals dynamics of Tetrahymena group I intron self-splicing
Nat Catal, 2023
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7XD5
 | | The Tet-S2 state of wild-type Tetrahymena group I intron with 30nt 3'/5'-exon | | 分子名称: | MAGNESIUM ION, SPERMIDINE, The Tet-S2 state molecule of co-transcriptional folded wild-type Tetrahymena group I intron with 30nt 3'/5'-exon (5'-exon), ... | | 著者 | Luo, B, Zhang, C, Ling, X, Mukherjee, S, Jia, G, Xie, J, Jia, X, Liu, L, Baulin, E.F, Luo, Y, Jiang, L, Dong, H, Wei, X, Bujnicki, J.M, Su, Z. | | 登録日 | 2022-03-26 | | 公開日 | 2023-04-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | ELECTRON MICROSCOPY (2.84 Å) | | 主引用文献 | Cryo-EM reveals dynamics of Tetrahymena group I intron self-splicing
Nat Catal, 2023
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7XD6
 | | The Tet-S2 state with a pseudoknotted 4-way junction of wild-type Tetrahymena group I intron with 30nt 3'/5'-exon | | 分子名称: | MAGNESIUM ION, SPERMIDINE, The Tet-S2 state with a pseudoknotted 4-way junction molecule of co-transcriptional folded wild-type Tetrahymena group I intron with 30nt 3'/5'-exon (5'-exon), ... | | 著者 | Luo, B, Zhang, C, Ling, X, Mukherjee, S, Jia, G, Xie, J, Jia, X, Liu, L, Baulin, E.F, Luo, Y, Jiang, L, Dong, H, Wei, X, Bujnicki, J.M, Su, Z. | | 登録日 | 2022-03-26 | | 公開日 | 2023-04-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | ELECTRON MICROSCOPY (2.84 Å) | | 主引用文献 | Cryo-EM reveals dynamics of Tetrahymena group I intron self-splicing
Nat Catal, 2023
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6DNB
 | | Crystal structure of T110A:S256A mutant human Glutamate oxaloacetate transaminase 1 (GOT1) | | 分子名称: | Aspartate aminotransferase, cytoplasmic, GLYCEROL, ... | | 著者 | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | | 登録日 | 2018-06-06 | | 公開日 | 2018-11-14 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors.
Biochemistry, 57, 2018
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2G3V
 | | Crystal structure of CagS (HP0534, Cag13) from Helicobacter pylori | | 分子名称: | (UNK)(UNK)(UNK)(UNK)(UNK)(MSE)(UNK), CAG pathogenicity island protein 13 | | 著者 | Cendron, L, Tasca, E, Angelini, A, Seydel, A, Battistutta, R, Montecucco, C, Zanotti, G. | | 登録日 | 2006-02-21 | | 公開日 | 2007-03-06 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal structure of CagS from helicobacter pylori
To be Published
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6L8L
 | | C-Src in complex with ibrutinib | | 分子名称: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, Proto-oncogene tyrosine-protein kinase Src | | 著者 | Guo, M, Dai, S, Chen, L, Chen, Y. | | 登録日 | 2019-11-06 | | 公開日 | 2020-11-11 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.888 Å) | | 主引用文献 | Characterization of ibrutinib as a non-covalent inhibitor of SRC-family kinases.
Bioorg.Med.Chem.Lett., 34, 2020
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2G3N
 | | Crystal structure of the Sulfolobus solfataricus alpha-glucosidase MalA in complex with beta-octyl-glucopyranoside | | 分子名称: | Alpha-glucosidase, octyl beta-D-glucopyranoside | | 著者 | Ernst, H.A, Lo Leggio, L, Willemoes, M, Leonard, G, Blum, P, Larsen, S. | | 登録日 | 2006-02-20 | | 公開日 | 2006-05-02 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Structure of the Sulfolobus solfataricus alpha-Glucosidase: Implications for Domain Conservation and Substrate Recognition in GH31.
J.Mol.Biol., 358, 2006
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6DNK
 | | Human Stimulator of Interferon Genes | | 分子名称: | Stimulator of interferon genes protein, cGAMP | | 著者 | Fernandez, D, Li, L, Ergun, S.L. | | 登録日 | 2018-06-06 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | STING Polymer Structure Reveals Mechanisms for Activation, Hyperactivation, and Inhibition.
Cell, 178, 2019
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6LK0
 | | Crystal structure of human wild type TRIP13 | | 分子名称: | Pachytene checkpoint protein 2 homolog | | 著者 | Wang, Y, Huang, J, Li, B, Xue, H, Tricot, G, Hu, L, Xu, Z, Sun, X, Chang, S, Gao, L, Tao, Y, Xu, H, Xie, Y, Xiao, W, Yu, D, Kong, Y, Chen, G, Sun, X, Lian, F, Zhang, N, Wu, X, Mao, Z, Zhan, F, Zhu, W, Shi, J. | | 登録日 | 2019-12-17 | | 公開日 | 2020-01-22 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | A Small-Molecule Inhibitor Targeting TRIP13 Suppresses Multiple Myeloma Progression.
Cancer Res., 80, 2020
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