4DRU
 
 | | HCV NS5B in complex with macrocyclic INDOLE INHIBITOR | | 分子名称: | 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide, GLYCEROL, RNA-directed RNA polymerase, ... | | 著者 | Cummings, M.D, Vendeville, S. | | 登録日 | 2012-02-17 | | 公開日 | 2012-04-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-based macrocyclization yields hepatitis C virus NS5B inhibitors with improved binding affinities and pharmacokinetic properties.
Angew.Chem.Int.Ed.Engl., 51, 2012
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6ZOV
 | | ENTEROPEPTIDASE IN COMPLEX WITH COMPOUND 6 | | 分子名称: | 1,2-ETHANEDIOL, 4-carbamimidamidobenzoic acid, Enteropeptidase, ... | | 著者 | Cummings, M.D. | | 登録日 | 2020-07-07 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Targeting Enteropeptidase with Reversible Covalent Inhibitors To Achieve Metabolic Benefits.
J.Pharmacol.Exp.Ther., 375, 2020
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3KF2
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3KEE
 | | HCV NS3/NS4A complexed with Non-covalent macrocyclic compound TMC435 | | 分子名称: | (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, 19-mer peptide from Genome polyprotein, GLYCEROL, ... | | 著者 | Lindberg, J.D, Nystrom, S, Cummings, M.D. | | 登録日 | 2009-10-26 | | 公開日 | 2010-03-09 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
Angew.Chem.Int.Ed.Engl., 49, 2010
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3KPE
 | | Solution structure of the respiratory syncytial virus (RSV)six-helix bundle complexed with TMC353121, a small-moleucule inhibitor of RSV | | 分子名称: | 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol, Fusion glycoprotein F0, TETRAETHYLENE GLYCOL | | 著者 | Roymans, D, De Bondt, H, Arnoult, E, Cummings, M.D, Van Vlijmen, H, Andries, K. | | 登録日 | 2009-11-16 | | 公開日 | 2009-12-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Binding of a potent small-molecule inhibitor of six-helix bundle formation requires interactions with both heptad-repeats of the RSV fusion protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
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1L6J
 | | Crystal structure of human matrix metalloproteinase MMP9 (gelatinase B). | | 分子名称: | CALCIUM ION, Matrix metalloproteinase-9, ZINC ION | | 著者 | Elkins, P.A, Ho, Y.S, Smith, W.W, Janson, C.A, D'Alessio, K.J, McQueney, M.S, Cummings, M.D, Romanic, A.M. | | 登録日 | 2002-03-11 | | 公開日 | 2002-07-03 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure of the C-terminally truncated human ProMMP9, a gelatin-binding matrix metalloproteinase.
Acta Crystallogr.,Sect.D, 58, 2002
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1BOS
 | | SHIGA-LIKE TOXIN COMPLEXED WITH ITS RECEPTOR | | 分子名称: | SHIGA-LIKE TOXIN I B SUBUNIT, alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose, alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, ... | | 著者 | Ling, H, Boodhoo, A, Hazes, B, Cummings, M.D, Armstrong, G.D, Brunton, J.L, Read, R.J. | | 登録日 | 1998-01-13 | | 公開日 | 1999-02-02 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure of the shiga-like toxin I B-pentamer complexed with an analogue of its receptor Gb3.
Biochemistry, 37, 1998
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3CSO
 | | HCV Polymerase in complex with a 1,5 Benzodiazepine inhibitor | | 分子名称: | (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, RNA-directed RNA polymerase | | 著者 | Nyanguile, O. | | 登録日 | 2008-04-10 | | 公開日 | 2009-04-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | 1,5-benzodiazepines, a novel class of hepatitis C virus polymerase nonnucleoside inhibitors.
Antimicrob.Agents Chemother., 52, 2008
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6VSW
 | | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt | | 分子名称: | 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide, RAR-related orphan receptor C | | 著者 | Spurlino, J, Milligan, C. | | 登録日 | 2020-02-12 | | 公開日 | 2020-05-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.202 Å) | | 主引用文献 | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t.
Bioorg.Med.Chem.Lett., 30, 2020
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6NAD
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3HKW
 | | HCV NS5B genotype 1a in complex with 1,5 benzodiazepine inhibitor 6 | | 分子名称: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, GLYCEROL, NS5B RNA-dependent RNA polymerase, ... | | 著者 | Nyanguile, O, De Bondt, H.L. | | 登録日 | 2009-05-26 | | 公開日 | 2010-05-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus
J.Virol., 84, 2010
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3HKY
 | | HCV NS5B polymerase genotype 1b in complex with 1,5 benzodiazepine 6 | | 分子名称: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase, ... | | 著者 | Nyanguile, O, De Bondt, H.L. | | 登録日 | 2009-05-26 | | 公開日 | 2010-05-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus
J.Virol., 84, 2010
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3OYA
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6CVH
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1NL6
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1NLJ
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5C37
 | | Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor | | 分子名称: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one, CHLORIDE ION, Fatty acid synthase, ... | | 著者 | Schubert, C, Milligan, C.M, Vo, K, Grasberger, B. | | 登録日 | 2015-06-17 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy.
Bioorg.Med.Chem.Lett., 28, 2018
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2RDL
 | | Hamster Chymase 2 | | 分子名称: | Chymase 2, METHOXYSUCCINYL-ALA-ALA-PRO-ALA-CHLOROMETHYLKETONE INHIBITOR, SULFATE ION | | 著者 | Spurlino, J, Abad, M, Kervinen, J. | | 登録日 | 2007-09-24 | | 公開日 | 2007-10-30 | | 最終更新日 | 2012-12-12 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis for elastolytic substrate specificity in rodent alpha-chymases.
J.Biol.Chem., 283, 2008
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1T4F
 | | Structure of human MDM2 in complex with an optimized p53 peptide | | 分子名称: | SULFATE ION, Ubiquitin-protein ligase E3 Mdm2, optimized p53 peptide | | 著者 | Grasberger, B.L, Schubert, C, Koblish, H.K, Carver, T.E, Franks, C.F, Zhao, S.Y, Lu, T, LaFrance, L.V, Parks, D.J. | | 登録日 | 2004-04-29 | | 公開日 | 2005-02-08 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells
J.Med.Chem., 48, 2005
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1T4E
 | | Structure of Human MDM2 in complex with a Benzodiazepine Inhibitor | | 分子名称: | (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID, Ubiquitin-protein ligase E3 Mdm2 | | 著者 | Grasberger, B.L, Schubert, C, Koblish, H.K, Carver, T.E, Franks, C.F, Zhao, S.Y, Lu, T, LaFrance, L.V, Parks, D.J. | | 登録日 | 2004-04-29 | | 公開日 | 2005-02-08 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells
J.Med.Chem., 48, 2005
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3GNW
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 4c | | 分子名称: | (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase | | 著者 | Nyanguile, O, De Bondt, H. | | 登録日 | 2009-03-18 | | 公開日 | 2009-10-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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3GOL
 | | HCV NS5b polymerase in complex with 1,5 benzodiazepine inhibitor (R)-11d | | 分子名称: | (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, MAGNESIUM ION, RNA-directed RNA polymerase | | 著者 | Nyanguile, O, De Bondt, H. | | 登録日 | 2009-03-19 | | 公開日 | 2009-06-16 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | 1,5-Benzodiazepine inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3GNV
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 1b | | 分子名称: | (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, GLYCEROL, RNA-directed RNA polymerase | | 著者 | De Bondt, H, Nyanguile, O. | | 登録日 | 2009-03-18 | | 公開日 | 2009-10-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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2BOS
 | | A MUTANT SHIGA-LIKE TOXIN IIE BOUND TO ITS RECEPTOR | | 分子名称: | N-BUTANE, PROTEIN (SHIGA-LIKE TOXIN IIE B SUBUNIT), alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose, ... | | 著者 | Ling, H, Boodhoo, A, Armstrong, G.D, Clark, C.G, Brunton, J.L, Read, R.J. | | 登録日 | 1998-10-20 | | 公開日 | 1999-10-20 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A mutant Shiga-like toxin IIe bound to its receptor Gb(3): structure of a group II Shiga-like toxin with altered binding specificity.
Structure Fold.Des., 8, 2000
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5UFO
 | | Structure of RORgt bound to | | 分子名称: | (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma | | 著者 | Spurlino, J. | | 登録日 | 2017-01-05 | | 公開日 | 2017-04-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.802 Å) | | 主引用文献 | Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
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