2XCN
 
 | | Crystal structure of HCV NS3 protease with a boronate inhibitor | | 分子名称: | MAGNESIUM ION, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, NS3 PROTEASE, ... | | 著者 | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | | 登録日 | 2010-04-23 | | 公開日 | 2010-06-02 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XCF
 | | Crystal structure of HCV NS3 protease with a boronate inhibitor | | 分子名称: | CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ... | | 著者 | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | | 登録日 | 2010-04-22 | | 公開日 | 2010-06-02 | | 最終更新日 | 2019-02-06 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XNI
 | | Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates | | 分子名称: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ... | | 著者 | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J. | | 登録日 | 2010-08-02 | | 公開日 | 2011-08-17 | | 最終更新日 | 2012-09-26 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
1NOQ
 | | e-motif structure | | 分子名称: | 5'-D(*CP*CP*GP*CP*CP*G)-3' | | 著者 | Zheng, M, Huang, X, Smith, G.K, Yang, X, Gao, X. | | 登録日 | 2003-01-16 | | 公開日 | 2003-02-11 | | 最終更新日 | 2022-02-23 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Genetically unstable CXG repeats are structurally dynamic and have a high propensity for folding.
An NMR and UV spectroscopic study.
J.Mol.Biol., 264, 1996
|
|
3EOC
 | | Cdk2/CyclinA complexed with a imidazo triazin-2-amine | | 分子名称: | 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine, Cell division protein kinase 2, Cyclin-A2 | | 著者 | Cheung, M, Kuntz, K, Pobanz, M, Salovich, J, Wilson, B, Andrews, W, Shewchuk, L, Epperly, A, Hassler, D, Leesnitzer, M, Smith, J, Smith, G, Lansing, T, Mook, R. | | 登録日 | 2008-09-26 | | 公開日 | 2008-11-04 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Imidazo[5,1-f][1,2,4]triazin-2-amines as novel inhibitors of polo-like kinase 1.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4KHM
 | | HCV NS5B GT1A with GSK5852 | | 分子名称: | HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | 著者 | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | 登録日 | 2013-04-30 | | 公開日 | 2013-05-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
|
|
4KBI
 | | HCV NS5B GT1B N316Y with CMPD 4 | | 分子名称: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | 著者 | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | 登録日 | 2013-04-23 | | 公開日 | 2013-05-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
|
|
4KB7
 | | HCV NS5B GT1B N316Y with CMPD 32 | | 分子名称: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | 著者 | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | 登録日 | 2013-04-23 | | 公開日 | 2013-05-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
|
|
4KHR
 | | HCV NS5B GT1A C316Y with GSK5852 | | 分子名称: | NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | 著者 | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | 登録日 | 2013-05-01 | | 公開日 | 2013-05-29 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
|
|
4KAI
 | | HCV NS5B GT1B N316 with GSK5852A | | 分子名称: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | 著者 | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | 登録日 | 2013-04-22 | | 公開日 | 2013-05-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
|
|
4KE5
 | | HCV NS5B GT1B N316Y with GSK5852 | | 分子名称: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | 著者 | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | 登録日 | 2013-04-25 | | 公開日 | 2013-05-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
|
|
6MVQ
 | | HCV NS5B 1b N316 bound to Compound 31 | | 分子名称: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | | 著者 | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | 登録日 | 2018-10-26 | | 公開日 | 2019-09-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
|
|
