Author results

2OBO
  • Download 2obo
  • View 2obo
Molmil generated image of 2obo
STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH476776
分子名称:HCV NS3 protease, HCV NS4A peptide, ZINC ION, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-19
公開日2007-07-31
最終更新日2012-12-26
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
  • Download 2obq
  • View 2obq
Molmil generated image of 2obq
DISCOVERY OF THE HCV NS3/4A PROTEASE INHIBITOR SCH503034. KEY STEPS IN STRUCTURE-BASED OPTIMIZATION
分子名称:Hepatitis C virus, ZINC ION
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-19
公開日2007-07-31
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
  • Download 2oc0
  • View 2oc0
Molmil generated image of 2oc0
STRUCTURE OF NS3 COMPLEXED WITH A KETOAMIDE INHIBITOR SCH491762
分子名称:Hepatitis C Virus, Hepatitis C virus, ZINC ION, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2012-02-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC1
  • Download 2oc1
  • View 2oc1
Molmil generated image of 2oc1
STRUCTURE OF THE HCV NS3/4A PROTEASE INHIBITOR CVS4819
分子名称:Hepatitis C virus, ZINC ION, (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC7
  • Download 2oc7
  • View 2oc7
Molmil generated image of 2oc7
STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH571696
分子名称:Hepatitis C Virus, ZINC ION, BETA-MERCAPTOETHANOL, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2012-02-22
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC8
  • Download 2oc8
  • View 2oc8
Molmil generated image of 2oc8
STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH503034
分子名称:Hepatitis C virus, ZINC ION, BETA-MERCAPTOETHANOL, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers, J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R.S., Arasappan, A., Bennett, F., Bogen, S.L., Chen, K., Jao, E., Liu, Y.T., Lovey, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
5ENZ
  • Download 5enz
  • View 5enz
Molmil generated image of 5enz
S. AUREUS MNAA-UDP CO-STRUCTURE
分子名称:UDP-GlcNAc 2-epimerase, URIDINE-5'-DIPHOSPHATE, SULFATE ION, ...
著者Fischmann, T.O.
登録日2015-11-09
公開日2016-04-27
最終更新日2016-05-18
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Chemical Genetic Analysis and Functional Characterization of Staphylococcal Wall Teichoic Acid 2-Epimerases Reveals Unconventional Antibiotic Drug Targets.
Plos Pathog., 12, 2016
2O8M
  • Download 2o8m
  • View 2o8m
Molmil generated image of 2o8m
CRYSTAL STRUCTURE OF THE S139A MUTANT OF HEPATITIS C VIRUS NS3/4A PROTEASE
分子名称:Protease, ZINC ION, SODIUM ION
著者Fischmann, T.O., Prongay, A.J., Madison, V.M., Yao, N.
登録日2006-12-12
公開日2007-10-09
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization
J.Med.Chem., 50, 2007
3PA3
  • Download 3pa3
  • View 3pa3
Molmil generated image of 3pa3
X-RAY CRYSTAL STRUCTURE OF COMPOUND 70 BOUND TO HUMAN CHK1 KINASE DOMAIN
分子名称:Serine/threonine-protein kinase Chk1, 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
著者Fischmann, T.O.
登録日2010-10-18
公開日2010-12-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PA4
  • Download 3pa4
  • View 3pa4
Molmil generated image of 3pa4
X-RAY CRYSTAL STRUCTURE OF COMPOUND 2A BOUND TO HUMAN CHK1 KINASE DOMAIN
分子名称:Serine/threonine-protein kinase Chk1, 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide, GLYCEROL
著者Fischmann, T.O.
登録日2010-10-18
公開日2010-12-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PA5
  • Download 3pa5
  • View 3pa5
Molmil generated image of 3pa5
X-RAY CRYSTAL STRUCTURE OF COMPOUND 1 BOUND TO HUMAN CHK1 KINASE DOMAIN
分子名称:Serine/threonine-protein kinase Chk1, 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide, GLYCEROL
著者Fischmann, T.O.
登録日2010-10-18
公開日2010-12-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
6MUL
  • Download 6mul
  • View 6mul
Molmil generated image of 6mul
MURINE PI3K DELTA KINSAE DOMAIN - CPD 1
分子名称:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
著者Fischmann, T.O.
登録日2018-10-23
公開日2019-05-01
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (3.09 Å)
主引用文献Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
6MUM
  • Download 6mum
  • View 6mum
Molmil generated image of 6mum
MURINE PI3K DELTA KINSAE DOMAIN - CPD 3
分子名称:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
著者Fischmann, T.O.
登録日2018-10-23
公開日2019-05-01
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (3.06 Å)
主引用文献Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
5KX7
  • Download 5kx7
  • View 5kx7
Molmil generated image of 5kx7
IRAK4-INHIBITOR CO-STRUCTURE
分子名称:Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
著者Fischmann, T.O.
登録日2016-07-20
公開日2016-08-17
最終更新日2016-08-24
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5KX8
  • Download 5kx8
  • View 5kx8
Molmil generated image of 5kx8
IRAK4-INHIBITOR CO-STRUCTURE
分子名称:Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
著者Fischmann, T.O.
登録日2016-07-20
公開日2016-08-17
最終更新日2016-08-24
実験手法X-RAY DIFFRACTION (2.671 Å)
主引用文献Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
4Y73
  • Download 4y73
  • View 4y73
Molmil generated image of 4y73
CRYSTAL STRUCTURE OF IRAK4 KINASE DOMAIN WITH INHIBITOR
分子名称:Interleukin-1 receptor-associated kinase 4, 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
著者Lesburg, C.A.
登録日2015-02-13
公開日2015-05-20
最終更新日2015-07-15
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4.
Acs Med.Chem.Lett., 6, 2015
1MLB
  • Download 1mlb
  • View 1mlb
Molmil generated image of 1mlb
MONOCLONAL ANTIBODY FAB D44.1 RAISED AGAINST CHICKEN EGG-WHITE LYSOZYME
分子名称:IGG1-KAPPA D44.1 FAB (LIGHT CHAIN), IGG1-KAPPA D44.1 FAB (HEAVY CHAIN)
著者Braden, B.C., Souchon, H., Eisele, J.-L., Bentley, G.A., Bhat, T.N., Navaza, J., Poljak, R.J.
登録日1995-03-08
公開日1995-06-03
最終更新日2013-09-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Three-dimensional structures of the free and the antigen-complexed Fab from monoclonal anti-lysozyme antibody D44.1.
J.Mol.Biol., 243, 1994
1MLC
  • Download 1mlc
  • View 1mlc
Molmil generated image of 1mlc
MONOCLONAL ANTIBODY FAB D44.1 RAISED AGAINST CHICKEN EGG-WHITE LYSOZYME COMPLEXED WITH LYSOZYME
分子名称:IGG1-KAPPA D44.1 FAB (LIGHT CHAIN), IGG1-KAPPA D44.1 FAB (HEAVY CHAIN), HEN EGG WHITE LYSOZYME
著者Braden, B.C., Souchon, H., Eisele, J.-L., Bentley, G.A., Bhat, T.N., Navaza, J., Poljak, R.J.
登録日1995-03-10
公開日1995-06-03
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Three-dimensional structures of the free and the antigen-complexed Fab from monoclonal anti-lysozyme antibody D44.1.
J.Mol.Biol., 243, 1994