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2JC0
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB655264
分子名称:RNA-DEPENDENT RNA-POLYMERASE, (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
著者Wonacott, A., Skarzynski, T., Singh, O.M.
登録日2006-12-18
公開日2007-02-13
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate.
J.Med.Chem., 50, 2007
2JC1
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB698223
分子名称:RNA-DEPENDENT RNA-POLYMERASE, (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
著者Wonacott, A., Skarzynski, T., Singh, O.M.
登録日2006-12-18
公開日2007-02-13
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate.
J.Med.Chem., 50, 2007
2XCF
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CRYSTAL STRUCTURE OF HCV NS3 PROTEASE WITH A BORONATE INHIBITOR
分子名称:NS3 PROTEASE, NS4A, ZINC ION, ...
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
2XCN
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CRYSTAL STRUCTURE OF HCV NS3 PROTEASE WITH A BORONATE INHIBITOR
分子名称:NS3 PROTEASE, NS4A, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, ...
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
2XNI
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PROTEIN-LIGAND COMPLEX OF A NOVEL MACROCYCLIC HCV NS3 PROTEASE INHIBITOR DERIVED FROM AMINO CYCLIC BORONATES
分子名称:NS3 PROTEASE, NS4A COFACTOR, (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-), ...
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
4B3M
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CRYSTAL STRUCTURE OF THE 30S RIBOSOME IN COMPLEX WITH COMPOUND 1
分子名称:16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S2, 30S RIBOSOMAL PROTEIN S3, ...
著者Ng, C.L., Lang, K., Shcherbakov, D., Matt, T., Perez-Fernandez, D., Patak, R., Meyer, M., Duscha, S., Akbergenov, R., Boukari, H., Freihofer, P., Kudyba, I., Reddy, M.S.K., Nandurikar, R.S., Ramakrishnan, V., Vasella, A., Bottger, E.C.
登録日2012-07-25
公開日2013-08-07
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献4'-O-Substitutions Determine Selectivity of Aminoglycoside Antibiotics
Nat.Commun., 5, 2014
4B3R
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CRYSTAL STRUCTURE OF THE 30S RIBOSOME IN COMPLEX WITH COMPOUND 30
分子名称:16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S2, 30S RIBOSOMAL PROTEIN S3, ...
著者Ng, C.L., Lang, K., Shcherbakov, D., Matt, T., Perez-Fernandez, D., Patak, R., Meyer, M., Duscha, S., Akbergenov, R., Boukari, H., Freihofer, P., Kudyba, I., Reddy, M.S.K., Nandurikar, R.S., Ramakrishnan, V., Vasella, A., Bottger, E.C.
登録日2012-07-26
公開日2013-08-07
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献4'-O-Substitutions Determine Selectivity of Aminoglycoside Antibiotics
Nat.Commun., 5, 2014
4B3S
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CRYSTAL STRUCTURE OF THE 30S RIBOSOME IN COMPLEX WITH COMPOUND 37
分子名称:16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S2, 30S RIBOSOMAL PROTEIN S3, ...
著者Ng, C.L., Lang, K., Shcherbakov, D., Matt, T., Perez-Fernandez, D., Patak, R., Meyer, M., Duscha, S., Akbergenov, R., Boukari, H., Freihofer, P., Kudyba, I., Reddy, M.S.K., Nandurikar, R.S., Ramakrishnan, V., Vasella, A., Bottger, E.C.
登録日2012-07-26
公開日2013-08-07
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献4'-O-Substitutions Determine Selectivity of Aminoglycoside Antibiotics
Nat.Commun., 5, 2014
4B3T
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CRYSTAL STRUCTURE OF THE 30S RIBOSOME IN COMPLEX WITH COMPOUND 39
分子名称:16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S2, 30S RIBOSOMAL PROTEIN S3, ...
著者Ng, C.L., Lang, K., Shcherbakov, D., Matt, T., Perez-Fernandez, D., Patak, R., Meyer, M., Duscha, S., Akbergenov, R., Boukari, H., Freihofer, P., Kudyba, I., Reddy, M.S.K., Nandurikar, R.S., Ramakrishnan, V., Vasella, A., Bottger, E.C.
登録日2012-07-26
公開日2013-08-07
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献4'-O-Substitutions Determine Selectivity of Aminoglycoside Antibiotics
Nat.Commun., 5, 2014
4KAI
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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2018-12-12
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
4KB7
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HCV NS5B GT1B N316Y WITH CMPD 32
分子名称:HCV Polymerase, 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
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2014-03-26
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
4KBI
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HCV NS5B GT1B N316Y WITH CMPD 4
分子名称:HCV Polymerase, 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
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2014-03-26
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
4KE5
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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2014-03-26
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
4KHM
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HCV NS5B GT1A 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, SULFATE ION
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2014-03-26
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
4KHR
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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2017-11-15
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
6MVQ
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HCV NS5B 1B N316 BOUND TO COMPOUND 31
分子名称:HCV Polymerase, (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
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
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