7JIV
 
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder530 inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ... | | 著者 | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2020-07-23 | | 公開日 | 2020-08-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021
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6XG3
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, at room temperature | | 分子名称: | CHLORIDE ION, Non-structural protein 3, PHOSPHATE ION, ... | | 著者 | Osipiuk, J, Tesar, C, Jedrzejczak, R, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2020-06-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021
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6WZU
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , P3221 space group | | 分子名称: | CHLORIDE ION, GLYCEROL, Non-structural protein 3, ... | | 著者 | Osipiuk, J, Tesar, C, Endres, M, Jedrzejczak, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2020-05-14 | | 公開日 | 2020-05-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021
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7ULU
 | | Human DDAH1 soaked with its inhibitor ClPyrAA | | 分子名称: | (2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid, N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | | 著者 | Butrin, A, Zheng, Y, Tuley, A, Liu, D, Fast, W. | | 登録日 | 2022-04-05 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Optimization of a switchable electrophile fragment into a potent and selective covalent inhibitor of human DDAH1
To Be Published
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7ULX
 | | Human DDAH1 soaked with its inhibitor N4-(4-chloropyridin-2-yl)-L-asparagine | | 分子名称: | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, N-(pyridin-2-yl)-L-asparagine | | 著者 | Zheng, Y, Butrin, A, Tuley, A, Liu, D, Fast, W. | | 登録日 | 2022-04-05 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.707 Å) | | 主引用文献 | Optimization of a switchable electrophile fragment into a potent and selective covalent inhibitor of human DDAH1
To Be Published
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7ULV
 | | Human DDAH1 soaked with its inactivator S-((4-chloropyridin-2-yl)methyl)-L-cysteine | | 分子名称: | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, S-[(pyridin-2-yl)methyl]-L-cysteine | | 著者 | Zheng, Y, Butrin, A, Tuley, A, Liu, D, Fast, W. | | 登録日 | 2022-04-05 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Optimization of a switchable electrophile fragment into a potent and selective covalent inhibitor of human DDAH1
To Be Published
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1TF1
 | | Crystal Structure of the E. coli Glyoxylate Regulatory Protein Ligand Binding Domain | | 分子名称: | Negative regulator of allantoin and glyoxylate utilization operons | | 著者 | Walker, J.R, Skarina, T, Kudrytska, M, Joachimiak, A, Arrowsmith, C, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2004-05-26 | | 公開日 | 2004-08-03 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural and biochemical study of effector molecule recognition by the E.coli glyoxylate and allantoin utilization regulatory protein AllR.
J.Mol.Biol., 358, 2006
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3L0B
 | | Crystal structure of SCP1 phosphatase D206A mutant phosphoryl-intermediate | | 分子名称: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION | | 著者 | Zhang, M, Zhang, Y. | | 登録日 | 2009-12-09 | | 公開日 | 2010-03-23 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Structural and functional analysis of the phosphoryl transfer reaction mediated by the human small C-terminal domain phosphatase, Scp1.
Protein Sci., 19, 2010
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3L0Y
 | | Crystal structure OF SCP1 phosphatase D98A mutant | | 分子名称: | Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION | | 著者 | Zhang, M, Zhang, Y. | | 登録日 | 2009-12-10 | | 公開日 | 2010-03-23 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural and functional analysis of the phosphoryl transfer reaction mediated by the human small C-terminal domain phosphatase, Scp1.
Protein Sci., 19, 2010
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3L0C
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8SXP
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6KEI
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one | | 分子名称: | 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | | 著者 | Lee, B.I, Park, T.H. | | 登録日 | 2019-07-04 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.451 Å) | | 主引用文献 | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research.
Molecules, 26, 2021
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2FPO
 | | Putative methyltransferase yhhF from Escherichia coli. | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, methylase yhhF | | 著者 | Osipiuk, J, Kim, Y, Sanishvili, R, Skarina, T, Evdokimova, E, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2006-01-16 | | 公開日 | 2006-02-28 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Methyltransferase that modifies guanine 966 of the 16 S rRNA: functional identification and tertiary structure.
J.Biol.Chem., 282, 2007
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7DRN
 | | Structure of ATP-grasp ligase PsnB complexed with precursor peptide PsnA2 and AMPPNP | | 分子名称: | ATP-grasp domain-containing protein, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PsnA214-38, ... | | 著者 | Song, I, Yu, J, Song, W, Kim, S. | | 登録日 | 2020-12-29 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.56 Å) | | 主引用文献 | Molecular mechanism underlying substrate recognition of the peptide macrocyclase PsnB.
Nat.Chem.Biol., 17, 2021
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7DRP
 | | Structure of ATP-grasp ligase PsnB complexed with phosphomimetic variant of minimal precursor, Mg, and ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ATP-grasp domain-containing protein, MAGNESIUM ION, ... | | 著者 | Song, I, Yu, J, Song, W, Kim, S. | | 登録日 | 2020-12-29 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.98 Å) | | 主引用文献 | Molecular mechanism underlying substrate recognition of the peptide macrocyclase PsnB.
Nat.Chem.Biol., 17, 2021
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7DRO
 | | Structure of ATP-grasp ligase PsnB complexed with minimal precursor | | 分子名称: | ATP-grasp domain-containing protein, PsnA214-38, Precursor peptide | | 著者 | Song, I, Yu, J, Song, W, Kim, S. | | 登録日 | 2020-12-29 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Molecular mechanism underlying substrate recognition of the peptide macrocyclase PsnB.
Nat.Chem.Biol., 17, 2021
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7DRM
 | | Structure of ATP-grasp ligase PsnB complexed with minimal precursor, Mg, and ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ATP-grasp domain-containing protein, MAGNESIUM ION, ... | | 著者 | Song, I, Yu, J, Song, W, Kim, S. | | 登録日 | 2020-12-29 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.28 Å) | | 主引用文献 | Molecular mechanism underlying substrate recognition of the peptide macrocyclase PsnB.
Nat.Chem.Biol., 17, 2021
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2KZ3
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3F1I
 | | Human ESCRT-0 Core Complex | | 分子名称: | Hepatocyte growth factor-regulated tyrosine kinase substrate, Signal transducing adapter molecule 1 | | 著者 | Ren, X, Kloer, D.P, Kim, Y, Ghirlando, R, Saidi, L, Hummer, G, Hurley, J.H. | | 登録日 | 2008-10-28 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Hybrid Structural Model of the Complete Human ESCRT-0 Complex.
Structure, 17, 2009
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5HJS
 | | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | | 分子名称: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | | 著者 | Parthasarathy, G, Klein, D. | | 登録日 | 2016-01-13 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
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5HJP
 | | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | | 分子名称: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | | 著者 | Parthasarathy, G, Klein, D. | | 登録日 | 2016-01-13 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
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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 | 2024-11-06 | | 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)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | 登録日 | 2022-08-22 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6E
 | | Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor | | 分子名称: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$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 | 2024-10-30 | | 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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