Author results

1A1R
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HCV NS3 PROTEASE DOMAIN:NS4A PEPTIDE COMPLEX
Descriptor:NS3 PROTEIN, NS4A PROTEIN, ZINC ION
Authors:Kim, J.L., Morgenstern, K.A., Lin, C., Fox, T., Dwyer, M.D., Landro, J.A., Chambers, S.P., Markland, W., Lepre, C.A., O'Malley, E.T., Harbeson, S.L., Rice, C.M., Murcko, M.A., Caron, P.R., Thomson, J.A.
Deposit date:1997-12-15
Release date:1998-06-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the hepatitis C virus NS3 protease domain complexed with a synthetic NS4A cofactor peptide.
Cell(Cambridge,Mass.), 87, 1996
9PCY
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HIGH-RESOLUTION SOLUTION STRUCTURE OF REDUCED FRENCH BEAN PLASTOCYANIN AND COMPARISON WITH THE CRYSTAL STRUCTURE OF POPLAR PLASTOCYANIN
Descriptor:PLASTOCYANIN, COPPER (II) ION
Authors:Moore, J.M., Lepre, C.A., Gippert, G.P., Chazin, W.J., Case, D.A., Wright, P.E.
Deposit date:1991-03-18
Release date:1993-10-31
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:High-resolution solution structure of reduced French bean plastocyanin and comparison with the crystal structure of poplar plastocyanin.
J.Mol.Biol., 221, 1991
1BT7
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THE SOLUTION NMR STRUCTURE OF THE N-TERMINAL PROTEASE DOMAIN OF THE HEPATITIS C VIRUS (HCV) NS3-PROTEIN, FROM BK STRAIN, 20 STRUCTURES
Descriptor:NS3 SERINE PROTEASE, ZINC ION
Authors:Barbato, G., Cicero, D.O., Nardi, M.C., Steinkuhler, C., Cortese, R., De Francesco, R., Bazzo, R.
Deposit date:1998-09-01
Release date:1999-06-22
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:The solution structure of the N-terminal proteinase domain of the hepatitis C virus (HCV) NS3 protein provides new insights into its activation and catalytic mechanism.
J.Mol.Biol., 289, 1999
3N7P
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CRYSTAL STRUCTURE OF THE ECTODOMAIN COMPLEX OF THE CGRP RECEPTOR, A CLASS-B GPCR, REVEALS THE SITE OF DRUG ANTAGONISM
Descriptor:Calcitonin gene-related peptide type 1 receptor, Receptor activity-modifying protein 1, SULFATE ION
Authors:Ter Haar, E.
Deposit date:2010-05-27
Release date:2010-09-15
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structure of the Ectodomain Complex of the CGRP Receptor, a Class-B GPCR, Reveals the Site of Drug Antagonism.
Structure, 18, 2010
3N7R
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CRYSTAL STRUCTURE OF THE ECTODOMAIN COMPLEX OF THE CGRP RECEPTOR, A CLASS-B GPCR, REVEALS THE SITE OF DRUG ANTAGONISM
Descriptor:Calcitonin gene-related peptide type 1 receptor, Receptor activity-modifying protein 1, N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide, ...
Authors:Ter Haar, E.
Deposit date:2010-05-27
Release date:2010-09-15
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structure of the Ectodomain Complex of the CGRP Receptor, a Class-B GPCR, Reveals the Site of Drug Antagonism.
Structure, 18, 2010
3N7S
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CRYSTAL STRUCTURE OF THE ECTODOMAIN COMPLEX OF THE CGRP RECEPTOR, A CLASS-B GPCR, REVEALS THE SITE OF DRUG ANTAGONISM
Descriptor:Calcitonin gene-related peptide type 1 receptor, Receptor activity-modifying protein 1, N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide, ...
Authors:Ter Haar, E.
Deposit date:2010-05-27
Release date:2010-09-15
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of the Ectodomain Complex of the CGRP Receptor, a Class-B GPCR, Reveals the Site of Drug Antagonism.
Structure, 18, 2010
5J40
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THE X-RAY STRUCTURE OF JCV HELICASE
Descriptor:Large T antigen, ZINC ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Ter Haar, E.
Deposit date:2016-03-31
Release date:2016-07-20
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
J.Med.Chem., 59, 2016
5J47
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THE X-RAY STRUCTURE OF INHIBITOR BOUND TO JCV HELICASE
Descriptor:Large T antigen, ZINC ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Ter Haar, E.
Deposit date:2016-03-31
Release date:2016-07-20
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
J.Med.Chem., 59, 2016
5J4V
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THE CRYSTAL STRUCTURE OF INHIBITOR BOUND TO JCV HELICASE
Descriptor:Large T antigen, ZINC ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Ter Haar, E.
Deposit date:2016-04-01
Release date:2016-07-20
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
J.Med.Chem., 59, 2016
5J4Y
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THE CRYSTAL STRUCTURE OF N-(4-(2-(THIAZOLO[5,4-C]PYRIDIN-2-YL)PHENOXY)PHENYL)ACETAMIDE BOUND TO JCV HELICASE
Descriptor:Large T antigen, ZINC ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Ter Haar, E.
Deposit date:2016-04-01
Release date:2016-07-20
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
J.Med.Chem., 59, 2016
1F40
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SOLUTION STRUCTURE OF FKBP12 COMPLEXED WITH GPI-1046, A NEUROTROPHIC LIGAND
Descriptor:FK506 BINDING PROTEIN (FKBP12), (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE
Authors:Sich, C., Improta, S., Cowley, D.J., Guenet, C., Merly, J.P., Teufel, M., Saudek, V.
Deposit date:2000-06-07
Release date:2000-11-08
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure of a neurotrophic ligand bound to FKBP12 and its effects on protein dynamics.
Eur.J.Biochem., 267, 2000
2A4G
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HEPATITIS C PROTEASE NS3-4A SERINE PROTEASE WITH KETOAMIDE INHIBITOR SCH225724 BOUND
Descriptor:NS3 protease/helicase, NS4a peptide, ZINC ION, ...
Authors:Arasappan, A., Njoroge, F.G., Chan, T.Y., Bennett, F., Bogen, S.L., Chen, K., Gu, H., Hong, L., Jao, E., Liu, Y.T., Lovey, R.G., Parekh, T., Pike, R.E., Pinto, P., Santhanam, B., Venkatraman, S., Vaccaro, H., Wang, H., Yang, X., Zhu, Z., Mckittrick, B., Saksena, A.K., Girijavallabhan, V., Pichardo, J., Butkiewicz, N., Ingram, R., Malcolm, B., Prongay, A.J., Yao, N., Marten, B., Madison, V., Kemp, S., Levy, O., Lim-Wilby, M., Tamura, S., Ganguly, A.K.
Deposit date:2005-06-28
Release date:2006-07-04
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2A4Q
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HCV NS3 PROTEASE WITH NS4A PEPTIDE AND A COVALENTLY BOUND MACROCYCLIC KETOAMIDE COMPOUND.
Descriptor:NS3 protease/helicase', NS4a peptide, ZINC ION, ...
Authors:Chen, K.X., Njoroge, F.G., Prongay, A., Pichardo, J., Madison, V., Girijavallabhan, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
2A4R
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HCV NS3 PROTEASE DOMAIN WITH A KETOAMIDE INHIBITOR COVALENTLY BOUND.
Descriptor:NS3 protease/helicase, Ns4a peptide, ZINC ION, ...
Authors:Bogen, S., Saksena, A.K., Arasappan, A., Gu, H., Njoroge, F.G., Girijavallabhan, V., Pichardo, J., Butkiewicz, N., Prongay, A., Madison, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2F9U
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HCV NS3 PROTEASE DOMAIN WITH NS4A PEPTIDE AND A KETOAMIDE INHIBITOR WITH A P2 NORBORANE
Descriptor:NS3 protease/helicase', polyprotein, ZINC ION, ...
Authors:Venkatraman, S., Njoroge, F.G., Wu, W., Girijavallabhan, V., Prongay, A.J., Butkiewicz, N., Pichardo, J.
Deposit date:2005-12-06
Release date:2006-06-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006
2F9V
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HCV NS3 PROTEASE DOMAIN WITH NS4A PEPTIDE AND A KETOAMIDE INHIBITOR WITH P1 AND P2 CYCLOPROPYLALANNINES
Descriptor:NS3 protease/helicase, polyprotein, ZINC ION, ...
Authors:Bogen, S.L., Ruan, S., Liu, R., Agrawal, S., Pichardo, J., Prongay, A., Baroudy, B., Saksena, A., Girijavallabhan, V., Njoroge, F.G.
Deposit date:2005-12-06
Release date:2007-01-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Bioorg.Med.Chem.Lett., 16, 2006
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