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PDB: 86 件

4S0I
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Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123A mutant
分子名称: Threonine--tRNA ligase
著者Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G.
登録日2014-12-31
公開日2015-03-18
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
7RB2
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Cryo-EM structure of SARS-CoV-2 NSP15 NendoU in BIS-Tris pH 6.0
分子名称: Uridylate-specific endoribonuclease
著者Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G.
登録日2021-07-05
公開日2021-07-14
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (3.27 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
7RB0
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Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 7.5
分子名称: Uridylate-specific endoribonuclease
著者Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G.
登録日2021-07-05
公開日2021-07-14
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (2.98 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
8TPF
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide, Non-structural protein 7
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPG
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide, Non-structural protein 7
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.692 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPI
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide, Non-structural protein 7
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPH
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide, Non-structural protein 7
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPB
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide, Non-structural protein 7
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPE
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide, Non-structural protein 7
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPD
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: 3C-like proteinase nsp5, N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPC
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
分子名称: N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide, Non-structural protein 7
著者Chua, T.K, Song, Y.
登録日2023-08-04
公開日2024-01-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
5VBL
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BU of 5vbl by Molmil
Structure of apelin receptor in complex with agonist peptide
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Apelin receptor,Rubredoxin,Apelin receptor Chimera, ZINC ION, ...
著者Ma, Y, Yue, Y, Ma, Y, Zhang, Q, Zhou, Q, Song, Y, Shen, Y, Li, X, Ma, X, Li, C, Hanson, M.A, Han, G.W, Sickmier, E.A, Swaminath, G, Zhao, S, Stevems, R.C, Hu, L.A, Zhong, W, Zhang, M, Xu, F.
登録日2017-03-29
公開日2017-05-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural Basis for Apelin Control of the Human Apelin Receptor
Structure, 25, 2017
5WYB
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BU of 5wyb by Molmil
Structure of Pseudomonas aeruginosa DspI
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, Probable enoyl-CoA hydratase/isomerase
著者Liu, L, Peng, C, Li, T, Li, C, He, L, Song, Y, Zhu, Y, Shen, Y, Bao, R.
登録日2017-01-12
公開日2018-01-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structural and functional studies on Pseudomonas aeruginosa DspI: implications for its role in DSF biosynthesis.
Sci Rep, 8, 2018
6MO1
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Structure of dengue virus protease with an allosteric Inhibitor that blocks replication
分子名称: 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine, FLAVIVIRUS_NS2B/Peptidase S7
著者Lin, Y.-L, Hua, Y, Nie, S, Wu, J, Wu, F, Huo, T, Yao, Y, Song, Y.
登録日2018-10-03
公開日2019-05-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Discovery, X-ray Crystallography and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.
J.Am.Chem.Soc., 141, 2019
6MO0
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Structure of dengue virus protease with an allosteric Inhibitor that blocks replication
分子名称: 1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine, FLAVIVIRUS_NS2B/Peptidase S7
著者Lin, Y.-L, Nie, S, Hua, Y, Wu, J, Wu, F, Huo, T, Yao, Y, Song, Y.
登録日2018-10-03
公開日2019-05-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery, X-ray Crystallography and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.
J. Am. Chem. Soc., 141, 2019
6MO2
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Structure of dengue virus protease with an allosteric Inhibitor that blocks replication
分子名称: 1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine, FLAVIVIRUS_NS2B/Peptidase S7
著者Lin, Y.-L, Nie, S, Hua, Y, Wu, J, Wu, F, Huo, T, Yao, Y, Song, Y.
登録日2018-10-03
公開日2019-05-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery, X-ray Crystallography and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.
J.Am.Chem.Soc., 141, 2019
5WYD
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BU of 5wyd by Molmil
Structural of Pseudomonas aeruginosa DspI
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, ...
著者Liu, L, Peng, C, Li, T, Li, C, He, L, Song, Y, Zhu, Y, Shen, Y, Bao, R.
登録日2017-01-12
公開日2018-01-31
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献Structural and functional studies on Pseudomonas aeruginosa DspI: implications for its role in DSF biosynthesis.
Sci Rep, 8, 2018
7ME0
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BU of 7me0 by Molmil
Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 6.0
分子名称: Uridylate-specific endoribonuclease
著者Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G.
登録日2021-04-06
公開日2021-04-14
最終更新日2024-05-29
実験手法ELECTRON MICROSCOPY (2.48 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
7BOR
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BU of 7bor by Molmil
Structure of Pseudomonas aeruginosa CoA-bound OdaA
分子名称: COENZYME A, Probable enoyl-CoA hydratase/isomerase
著者Zhao, N, Zhao, C, Liu, L, Li, T, Li, C, He, L, Zhu, Y, Song, Y, Bao, R.
登録日2020-03-19
公開日2020-05-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.901 Å)
主引用文献Structural and molecular dynamic studies of Pseudomonas aeruginosa OdaA reveal the regulation role of a C-terminal hinge element.
Biochim Biophys Acta Gen Subj, 1865, 2020
5V59
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BU of 5v59 by Molmil
Crystal structure of catalytic fragment of human AlaRS in complex with Aze-SA
分子名称: 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine, Alanine--tRNA ligase, cytoplasmic
著者Zhou, H, Song, Y, Schimmel, P.
登録日2017-03-13
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Double mimicry evades tRNA synthetase editing by toxic vegetable-sourced non-proteinogenic amino acid.
Nat Commun, 8, 2017
5V58
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Crystal structure of human prolyl-tRNA synthetase in complex with Aze-SA
分子名称: 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine, Bifunctional glutamate/proline--tRNA ligase, ZINC ION
著者Zhou, H, Song, Y, Schimmel, P.
登録日2017-03-13
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Double mimicry evades tRNA synthetase editing by toxic vegetable-sourced non-proteinogenic amino acid.
Nat Commun, 8, 2017
4XRX
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BU of 4xrx by Molmil
Crystal structure of a metabolic reductase with (E)-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one
分子名称: 5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Zheng, B, Wu, F, Jiang, H, Kogiso, M, Yao, Y, Zhou, C, Li, X, Song, Y.
登録日2015-01-21
公開日2015-12-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
J.Med.Chem., 58, 2015
4I3K
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BU of 4i3k by Molmil
Crystal structure of a metabolic reductase with 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
分子名称: 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Zheng, B, Yao, Y, Liu, Z, Deng, L, Anglin, J.L, Jiang, H, Prasad, B.V.V, Song, Y.
登録日2012-11-26
公開日2013-05-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.3056 Å)
主引用文献Crystallographic Investigation and Selective Inhibition of Mutant Isocitrate Dehydrogenase.
ACS Med Chem Lett, 4, 2013
4I3L
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BU of 4i3l by Molmil
Crystal structure of a metabolic reductase with 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
分子名称: 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Zheng, B, Yao, Y, Liu, Z, Deng, L, Anglin, J.L, Jiang, H, Prasad, B.V.V, Song, Y.
登録日2012-11-26
公開日2013-05-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.292 Å)
主引用文献Crystallographic Investigation and Selective Inhibition of Mutant Isocitrate Dehydrogenase.
ACS Med Chem Lett, 4, 2013
4GAE
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BU of 4gae by Molmil
Crystal structure of plasmodium dxr in complex with a pyridine-containing inhibitor
分子名称: 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, ...
著者Diao, J, Xue, J, Cai, G, Deng, L, Song, Y.
登録日2012-07-25
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Antimalarial and Structural Studies of Pyridine-containing Inhibitors of 1-Deoxyxylulose-5-phosphate Reductoisomerase.
ACS Med Chem Lett, 4, 2013

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