7RNH
 
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 | | 分子名称: | 3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-29 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
|
|
7RMT
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 | | 分子名称: | 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-28 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
|
|
7E8M
 | | Crystal structure of SARS-CoV-2 antibody P2C-1F11 with mutated RBD | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody P2C-1F11 heavy chain, ... | | 著者 | Wang, X.Q, Zhang, L.Q, Ge, J.W, Wang, R.K, Lan, J. | | 登録日 | 2021-03-02 | | 公開日 | 2021-05-26 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Analysis of SARS-CoV-2 variant mutations reveals neutralization escape mechanisms and the ability to use ACE2 receptors from additional species.
Immunity, 54, 2021
|
|
5ZKZ
 | |
5ZIW
 | |
5ZII
 | |
4R91
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | 分子名称: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Orth, P, Caldwell, J.P, Strickland, C. | | 登録日 | 2014-09-03 | | 公開日 | 2014-11-05 | | 最終更新日 | 2014-12-17 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R92
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | 分子名称: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | | 著者 | Orth, P, Strickland, C, Caldwell, J.P. | | 登録日 | 2014-09-03 | | 公開日 | 2014-11-05 | | 最終更新日 | 2014-12-17 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R95
 | | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | | 分子名称: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Orth, P, Strickland, C, Caldwell, J.P. | | 登録日 | 2014-09-03 | | 公開日 | 2014-11-05 | | 最終更新日 | 2014-12-17 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R8Y
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | 分子名称: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Orth, P, Caldwell, J.P, Strickland, C. | | 登録日 | 2014-09-03 | | 公開日 | 2014-11-05 | | 最終更新日 | 2014-12-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | 分子名称: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Orth, P, Strickland, C, Caldwell, J.P. | | 登録日 | 2014-09-03 | | 公開日 | 2014-11-05 | | 最終更新日 | 2014-12-17 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
3HGG
 | |
3HGY
 | |
5XLL
 | | Dimer form of M. tuberculosis PknI sensor domain | | 分子名称: | Serine/threonine-protein kinase PknI | | 著者 | Rao, Z, Yan, Q. | | 登録日 | 2017-05-10 | | 公開日 | 2018-05-16 | | 最終更新日 | 2021-10-27 | | 実験手法 | X-RAY DIFFRACTION (2.201 Å) | | 主引用文献 | Structural Insight into the Activation of PknI Kinase from M. tuberculosis via Dimerization of the Extracellular Sensor Domain.
Structure, 25, 2017
|
|
5XLM
 | | Monomer form of M.tuberculosis PknI sensor domain | | 分子名称: | Serine/threonine-protein kinase PknI | | 著者 | Rao, Z, Yan, Q. | | 登録日 | 2017-05-10 | | 公開日 | 2018-05-16 | | 最終更新日 | 2021-10-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Insight into the Activation of PknI Kinase from M. tuberculosis via Dimerization of the Extracellular Sensor Domain.
Structure, 25, 2017
|
|
5T0O
 | |
7PT0
 | | SCO3201 with putative ligand | | 分子名称: | SPERMIDINE, TetR family transcriptional regulator | | 著者 | Werten, S, Palm, G.J, Hinrichs, W. | | 登録日 | 2021-09-25 | | 公開日 | 2021-10-20 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Crystal structures of free and ligand-bound forms of the TetR/AcrR-like regulator SCO3201 from Streptomyces coelicolor suggest a novel allosteric mechanism.
Febs J., 290, 2023
|
|
5UFG
 | | Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide | | 分子名称: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | 著者 | Shah, M.B, Halpert, J.R. | | 登録日 | 2017-01-04 | | 公開日 | 2017-04-12 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
ACS Chem. Biol., 12, 2017
|
|
5UEC
 | | Crystal Structure of CYP2B6 (Y226H/K262R) in complex with myrtenyl bromide. | | 分子名称: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | 著者 | Shah, M.B, Halpert, J.R. | | 登録日 | 2016-12-30 | | 公開日 | 2017-04-12 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
ACS Chem. Biol., 12, 2017
|
|
5UAP
 | | Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide | | 分子名称: | (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | 著者 | Shah, M.B, Halpert, J.R. | | 登録日 | 2016-12-19 | | 公開日 | 2017-04-12 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
ACS Chem. Biol., 12, 2017
|
|
5TPG
 | | Optimization of spirocyclic proline tryptophanhydroxylase-1 inhibitors | | 分子名称: | (3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETONITRILE, ... | | 著者 | Stein, A.J, Goldberg, D.R, De Lombaert, S, Holt, M.C. | | 登録日 | 2016-10-20 | | 公開日 | 2017-01-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Optimization of spirocyclic proline tryptophan hydroxylase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5UDA
 | |
5UNI
 | |
2M2J
 | | Solution NMR structure of the N-terminal domain of STM1478 from Salmonella typhimurium LT2: Target STR147A of the Northeast Structural Genomics consortium (NESG), and APC101565 of the Midwest Center for Structural Genomics (MCSG). | | 分子名称: | Putative periplasmic protein | | 著者 | Houliston, S, Yee, A, Lemak, A, Garcia, M, Wu, B, Savchenko, A, Montelione, G.T, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG), Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2012-12-21 | | 公開日 | 2013-05-08 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO.
Plos One, 9, 2014
|
|
2MA8
 | | Solution NMR Structure of Salmonella typhimurium LT2 Secreted Protein SrfN: Northeast Structural Genomics Consortium Target StR109 | | 分子名称: | Putative secreted protein | | 著者 | Cort, J.R, Eletsky, A, Adkins, J.N, Burnet, M.C, Parish, D, Liu, K, Sukumaran, D.K, Jiang, M, Cunningham, K, Ma, T, Xiao, R, Rost, B, Montelione, G.T, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | | 登録日 | 2013-06-29 | | 公開日 | 2013-09-04 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO.
Plos One, 9, 2014
|
|
