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2OBO
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH476776
Descriptor:HCV NS3 protease, HCV NS4A peptide, ZINC ION, ...
Authors: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.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2012-12-26
Method:X-RAY DIFFRACTION (2.6 Å)
Cite: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
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DISCOVERY OF THE HCV NS3/4A PROTEASE INHIBITOR SCH503034. KEY STEPS IN STRUCTURE-BASED OPTIMIZATION
Descriptor:Hepatitis C virus, ZINC ION
Authors: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.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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
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STRUCTURE OF NS3 COMPLEXED WITH A KETOAMIDE INHIBITOR SCH491762
Descriptor:Hepatitis C Virus, Hepatitis C virus, ZINC ION, ...
Authors: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.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
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STRUCTURE OF THE HCV NS3/4A PROTEASE INHIBITOR CVS4819
Descriptor: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
Authors: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.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH571696
Descriptor:Hepatitis C Virus, ZINC ION, BETA-MERCAPTOETHANOL, ...
Authors: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.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH503034
Descriptor:Hepatitis C virus, ZINC ION, BETA-MERCAPTOETHANOL, ...
Authors: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.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.66 Å)
Cite: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
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S. AUREUS MNAA-UDP CO-STRUCTURE
Descriptor:UDP-GlcNAc 2-epimerase, URIDINE-5'-DIPHOSPHATE, SULFATE ION, ...
Authors:Fischmann, T.O.
Deposit date:2015-11-09
Release date:2016-04-27
Last modified:2016-05-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Chemical Genetic Analysis and Functional Characterization of Staphylococcal Wall Teichoic Acid 2-Epimerases Reveals Unconventional Antibiotic Drug Targets.
Plos Pathog., 12, 2016
2O8M
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CRYSTAL STRUCTURE OF THE S139A MUTANT OF HEPATITIS C VIRUS NS3/4A PROTEASE
Descriptor:Protease, ZINC ION, SODIUM ION
Authors:Fischmann, T.O., Prongay, A.J., Madison, V.M., Yao, N.
Deposit date:2006-12-12
Release date:2007-10-09
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
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X-RAY CRYSTAL STRUCTURE OF COMPOUND 70 BOUND TO HUMAN CHK1 KINASE DOMAIN
Descriptor:Serine/threonine-protein kinase Chk1, 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
Authors:Fischmann, T.O.
Deposit date:2010-10-18
Release date:2010-12-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PA4
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X-RAY CRYSTAL STRUCTURE OF COMPOUND 2A BOUND TO HUMAN CHK1 KINASE DOMAIN
Descriptor:Serine/threonine-protein kinase Chk1, 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide, GLYCEROL
Authors:Fischmann, T.O.
Deposit date:2010-10-18
Release date:2010-12-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PA5
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X-RAY CRYSTAL STRUCTURE OF COMPOUND 1 BOUND TO HUMAN CHK1 KINASE DOMAIN
Descriptor:Serine/threonine-protein kinase Chk1, 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide, GLYCEROL
Authors:Fischmann, T.O.
Deposit date:2010-10-18
Release date:2010-12-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
6MUL
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MURINE PI3K DELTA KINSAE DOMAIN - CPD 1
Descriptor: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
Authors:Fischmann, T.O.
Deposit date:2018-10-23
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
6MUM
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MURINE PI3K DELTA KINSAE DOMAIN - CPD 3
Descriptor: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
Authors:Fischmann, T.O.
Deposit date:2018-10-23
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
5KX7
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IRAK4-INHIBITOR CO-STRUCTURE
Descriptor:Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
Authors:Fischmann, T.O.
Deposit date:2016-07-20
Release date:2016-08-17
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5KX8
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IRAK4-INHIBITOR CO-STRUCTURE
Descriptor: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
Authors:Fischmann, T.O.
Deposit date:2016-07-20
Release date:2016-08-17
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.671 Å)
Cite:Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
4Y73
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CRYSTAL STRUCTURE OF IRAK4 KINASE DOMAIN WITH INHIBITOR
Descriptor: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
Authors:Lesburg, C.A.
Deposit date:2015-02-13
Release date:2015-05-20
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.14 Å)
Cite: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
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MONOCLONAL ANTIBODY FAB D44.1 RAISED AGAINST CHICKEN EGG-WHITE LYSOZYME
Descriptor:IGG1-KAPPA D44.1 FAB (LIGHT CHAIN), IGG1-KAPPA D44.1 FAB (HEAVY CHAIN)
Authors:Braden, B.C., Souchon, H., Eisele, J.-L., Bentley, G.A., Bhat, T.N., Navaza, J., Poljak, R.J.
Deposit date:1995-03-08
Release date:1995-06-03
Last modified:2013-09-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Three-dimensional structures of the free and the antigen-complexed Fab from monoclonal anti-lysozyme antibody D44.1.
J.Mol.Biol., 243, 1994
1MLC
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MONOCLONAL ANTIBODY FAB D44.1 RAISED AGAINST CHICKEN EGG-WHITE LYSOZYME COMPLEXED WITH LYSOZYME
Descriptor:IGG1-KAPPA D44.1 FAB (LIGHT CHAIN), IGG1-KAPPA D44.1 FAB (HEAVY CHAIN), HEN EGG WHITE LYSOZYME
Authors:Braden, B.C., Souchon, H., Eisele, J.-L., Bentley, G.A., Bhat, T.N., Navaza, J., Poljak, R.J.
Deposit date:1995-03-10
Release date:1995-06-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Three-dimensional structures of the free and the antigen-complexed Fab from monoclonal anti-lysozyme antibody D44.1.
J.Mol.Biol., 243, 1994