Author results

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
2YOJ
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HCV NS5B POLYMERASE COMPLEXED WITH PYRIDONYLINDOLE COMPOUND
Descriptor:RNA-DIRECTED RNA POLYMERASE, 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid, PHOSPHATE ION
Authors:Chen, K.X., Venkatraman, S., Anilkumar, G.N., Zeng, Q., Lesburg, C.A., Vibulbhan, B., Yang, W., Velazquez, F., Chan, T.-Y., Bennett, F., Sannigrahi, M., Jiang, Y., Duca, J.S., Pinto, P., Gavalas, S., Huang, Y., Wu, W., Selyutin, O., Agrawal, S., Feld, B., Huang, H.-C., Li, C., Cheng, K.-C., Shih, N.-Y., Kozlowski, J.A., Rosenblum, S.B., Njoroge, F.G.
Deposit date:2012-10-24
Release date:2013-10-09
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Discovery of Sch 900188: A Potent Hepatitis C Virus Ns5B Polymerase Inhibitor Prodrug as a Development Candidate
Acs Med.Chem.Lett., 5, 2014
3KNX
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HCV NS3 PROTEASE DOMAIN WITH P1-P3 MACROCYCLIC KETOAMIDE INHIBITOR
Descriptor:HCV NS3 Protease, HCV NS4a peptide, ZINC ION, ...
Authors:Venkatraman, S., Velazquez, F., Wu, W., Blackman, M., Chen, K.X., Bogen, S., Nair, L., Tong, X., Chase, R., Hart, A., Agrawal, S., Pichardo, J., Prongay, A., Cheng, K.-C., Girijavallabhan, V., Piwinski, J., Shih, N.-Y., Njoroge, F.G.
Deposit date:2009-11-12
Release date:2010-10-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery and structure-activity relationship of P1-P3 ketoamide derived macrocyclic inhibitors of hepatitis C virus NS3 protease.
J.Med.Chem., 52, 2009
3U4O
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NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE C2 ACYL SULFONAMIDES
Descriptor:RNA-directed RNA polymerase, 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION
Authors:Anilkumar, G.N., Selyutin, O., Rosenblum, S.B., Zeng, Q., Jiang, Y., Chan, T.-Y., Pu, H., Wang, L., Bennett, F., Chen, K.X., Lesburg, C.A., Duca, J.S., Gavalas, S., Huang, Y., Pinto, P., Sannigrahi, M., Velazquez, F., Venkataraman, S., Vilbubhan, B., Agrawal, S., Ferrari, E., Jiang, C.-K., Huang, H.-C., Shih, N.-Y., Njoroge, F.G., Kozlowski, J.A.
Deposit date:2011-10-10
Release date:2011-12-07
Last modified:2012-01-11
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
3U4R
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NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE C2 ACYL SULFONAMIDES
Descriptor:RNA-directed RNA polymerase, 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
Authors:Anilkumar, G.N., Selyutin, O., Rosenblum, S.B., Zeng, Q., Jiang, Y., Chan, T.-Y., Pu, H., Wang, L., Bennett, F., Chen, K.X., Lesburg, C.A., Duca, J.S., Gavalas, S., Huang, Y., Pinto, P., Sannagrahi, M., Velazquez, F., Venkataraman, S., Vilbubhan, B., Agrawal, S., Ferrari, E., Jiang, C.-K., Huang, H.-C., Shih, N.-Y., Njoroge, F.G., Kozlowski, J.A.
Deposit date:2011-10-10
Release date:2011-12-07
Last modified:2012-01-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
4MZ4
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DISCOVERY OF AN IRREVERSIBLE HCV NS5B POLYMERASE INHIBITOR
Descriptor:RNA-directed RNA polymerase, 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION
Authors:Zeng, Q., Anilkumar, G.N., Rosenblum, S.B., Huang, H.-C., Lesburg, C.A., Jiang, Y., Selyutin, O., Chan, T.-Y., Bennett, F., Chen, K.X., Venkatraman, S., Sannigrahi, M., Velazquez, F., Duca, J.S., Gavalas, S., Huang, Y., Pu, H., Wang, L., Pinto, P., Vibulbhan, B., Agrawal, S., Ferrari, E., Jiang, C.-K., Li, C., Hesk, D., Gesell, J., Sorota, S., Shih, N.-Y., Njoroge, F.G., Kozlowski, J.A.
Deposit date:2013-09-29
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery of an irreversible HCV NS5B polymerase inhibitor.
Bioorg.Med.Chem.Lett., 23, 2013
2CEF
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PHOSPHORYLATION OF THE CYTOPLASMIC TAIL OF TISSUE FACTOR AND ITS ROLE IN MODULATING STRUCTURE AND BINDING AFFINITY.
Descriptor:TISSUE FACTOR
Authors:Sen, M., Agrawal, S., Craft, J.W., Ruf, W., Legge, G.B.
Deposit date:2006-02-06
Release date:2007-02-13
Last modified:2018-01-17
Method:SOLUTION NMR
Cite:Spectroscopic Characterization of Successive Phosphorylation of the Tissue Factor Cytoplasmic Region.
Open Spectrosc.J., 3, 2009
2CEH
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PHOSPHORYLATION OF THE CYTOPLASMIC TAIL OF TISSUE FACTOR AND ITS ROLE IN MODULATING STRUCTURE AND BINDING AFFINITY
Descriptor:TISSUE FACTOR
Authors:Sen, M., Agrawal, S., Craft, J.W., Ruf, W., Legge, G.B.
Deposit date:2006-02-06
Release date:2007-02-13
Last modified:2012-11-28
Method:SOLUTION NMR
Cite:Spectroscopic Characterization of Successive Phosphorylation of the Tissue Factor Cytoplasmic Region.
Open Spectrosc.J., 3, 2009
2CEZ
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PHOSPHORYLATION OF THE CYTOPLASMIC TAIL OF TISSUE FACTOR AND ITS ROLE IN MODULATING STRUCTURE AND BINDING AFFINITY
Descriptor:TISSUE FACTOR
Authors:Sen, M., Agrawal, S., Craft, J.W., Ruf, W., Legge, G.B.
Deposit date:2006-02-13
Release date:2007-02-20
Last modified:2018-01-17
Method:SOLUTION NMR
Cite:Spectroscopic Characterization of Successive Phosphorylation of the Tissue Factor Cytoplasmic Region.
Open Spectrosc J, 3, 2009
2CFJ
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PHOSPHORYLATION OF THE CYTOPLASMIC TAIL OF TISSUE FACTOR AND ITS ROLE IN MODULATING STRUCTURE AND BINDING AFFINITY
Descriptor:TISSUE FACTOR
Authors:Sen, M., Agrawal, S., Craft, J.W., Ruf, W., Legge, G.B.
Deposit date:2006-02-21
Release date:2007-03-20
Last modified:2012-12-05
Method:SOLUTION NMR
Cite:Spectroscopic Characterization of Successive Phosphorylation of the Tissue Factor Cytoplasmic Region.
Open Spectrosc.J., 3, 2009
2J8P
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NMR STRUCTURE OF C-TERMINAL DOMAIN OF HUMAN CSTF-64
Descriptor:CLEAVAGE STIMULATION FACTOR 64 KDA SUBUNIT
Authors:Qu, X., Perez-Canadillas, J.M., Agrawal, S., De Baecke, J., Cheng, H., Varani, G., Moore, C.
Deposit date:2006-10-27
Release date:2006-11-06
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:The C-Terminal Domains of Vertebrate Cstf-64 and its Yeast Orthologue RNA15 Form a New Structure Critical for Mrna 3'-End Processing.
J.Biol.Chem., 282, 2007
3SKA
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I. NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE 2- CARBOXYLIC ACIDS WITH C3-HETEROCYCLES
Descriptor:HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION, 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Authors:Lesburg, C.A., Anilkumar, G.N.
Deposit date:2011-06-22
Release date:2011-08-31
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3SKE
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I. NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE 2- CARBOXYLIC ACIDS WITH C3-HETEROCYCLES
Descriptor:HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION, 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Authors:Lesburg, C.A., Anilkumar, G.N.
Deposit date:2011-06-22
Release date:2011-08-31
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3SKH
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I. NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE 2- CARBOXYLIC ACIDS WITH C3-HETEROCYCLES
Descriptor:HCV NS5B RNA_DEPENDENT RNA POLYMERASE, 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
Authors:Lesburg, C.A., Anilkumar, G.N.
Deposit date:2011-06-22
Release date:2011-08-31
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3TYQ
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SAR DEVELOPMENT AND DISCOVERY OF POTENT INDOLE-BASED INHIBITORS OF THE HEPATITIS C VIRUS NS5B POLYMERASE
Descriptor:RNA-directed RNA polymerase, 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION
Authors:Lesburg, C.A., Chen, K.X.
Deposit date:2011-09-26
Release date:2012-02-01
Last modified:2012-03-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors.
J.Med.Chem., 55, 2012
3TYV
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SAR DEVELOPMENT AND DISCOVERY OF POTENT INDOLE-BASED INHIBITORS OF THE HEPATITIS C VIRUS NS5B POLYMERASE
Descriptor:RNA-directed RNA polymerase, PHOSPHATE ION, N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
Authors:Lesburg, C.A., Chen, K.X.
Deposit date:2011-09-26
Release date:2012-02-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Activity Relationship (SAR) Development and Discovery of Potent Indole-Based Inhibitors of the Hepatitis C Virus (HCV) NS5B Polymerase.
J.Med.Chem., 55, 2012
4E6Z
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TIC22 FROM PLASMODIUM FALCIPARUM
Descriptor:Apicoplast TIC22, putative, GLYCEROL
Authors:Glaser, S., Higgins, M.K.
Deposit date:2012-03-16
Release date:2012-10-10
Last modified:2012-12-05
Method:X-RAY DIFFRACTION (2.1501 Å)
Cite:Tic22 is an essential chaperone required for protein import into the apicoplast.
J.Biol.Chem., 287, 2012
2WYQ
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THE CRYSTAL STRUCTURE OF THE UBIQUITIN-LIKE (UBL) DOMAIN OF HHR23A (HUMAN HOMOLOGUE A OF RAD23)
Descriptor:UV EXCISION REPAIR PROTEIN RAD23 HOMOLOG A, SULFATE ION
Authors:Chen, Y.W.
Deposit date:2009-11-19
Release date:2010-11-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:The Crystal Structure of the Ubiquitin-Like (Ubl) Domain of Human Homologue a of Rad23 (Hhr23A) Protein
Protein Eng.Des.Sel., 24, 2011
3LKH
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INHIBITORS OF HEPATITIS C VIRUS POLYMERASE: SYNTHESIS AND CHARACTERIZATION OF NOVEL 6-FLUORO-N-[2-HYDROXY-1(S)-BENZAMIDES
Descriptor:RNA-directed RNA polymerase, 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide
Authors:Lesburg, C.A.
Deposit date:2010-01-27
Release date:2010-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Inhibitors of hepatitis C virus polymerase: synthesis and characterization of novel 2-oxy-6-fluoro-N-((S)-1-hydroxy-3-phenylpropan-2-yl)-benzamides.
Bioorg.Med.Chem.Lett., 20, 2010
5XGU
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ESCHERICHIA COLI. RNASE R
Descriptor:Ribonuclease R, MAGNESIUM ION
Authors:Chu, L.Y., Hsieh, T.J., Yuan, H.S.
Deposit date:2017-04-17
Release date:2017-10-18
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.846 Å)
Cite:Structural insights into RNA unwinding and degradation by RNase R.
Nucleic Acids Res., 45, 2017
5ZF6
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CRYSTAL STRUCTURE OF THE DIMERIC HUMAN PNPASE
Descriptor:Polyribonucleotide nucleotidyltransferase 1, mitochondrial
Authors:Yuan, H.S., Golzarroshan, B.
Deposit date:2018-03-02
Release date:2018-08-22
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (2.796 Å)
Cite:Crystal structure of dimeric human PNPase reveals why disease-linked mutants suffer from low RNA import and degradation activities.
Nucleic Acids Res., 46, 2018
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