Author results

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
5J4U
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CRYSTAL STRUCTURE OF A GLUTATHIONE S-TRANSFERASE PTGSTU30 FROM POPULUS TRICHOCARPA IN COMPLEX WITH GSH
Descriptor:Glutathione transferase family protein, GLUTATHIONE
Authors:Yang, Q., Gu, J., Yang, M., Zeng, Q.
Deposit date:2016-04-01
Release date:2017-04-12
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:Functional and Structural Profiles of GST Gene Family from Three Populus Species Revealed the Sequence-function Decoupling of Orthologous Genes
To Be Published
5J5N
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CRYSTAL STRUCTURE OF THE R39W MUTANT OF POPULUS TRICHOCARPA GLUTATHIONE TRANSFERASE PTGSTU30 IN COMPLEX WITH GLUTATHIONE
Descriptor:Glutathione transferase family protein, GLUTATHIONE
Authors:Yang, Q., Gu, J., Yang, M., Zeng, Q.
Deposit date:2016-04-03
Release date:2017-04-12
Method:X-RAY DIFFRACTION (2.629 Å)
Cite:Functional and Structural Profiles of GST Gene Family from Three Populus Species Revealed the Sequence-function Decoupling of Orthologous Genes
To Be Published
1J1L
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CRYSTAL STRUCTURE OF HUMAN PIRIN: A BCL-3 AND NUCLEAR FACTOR I INTERACTING PROTEIN AND A CUPIN SUPERFAMILY MEMBER
Descriptor:Pirin, FE (II) ION
Authors:Pang, H., Bartlam, M., Zeng, Q., Gao, G.F., Rao, Z.
Deposit date:2002-12-10
Release date:2003-12-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of human pirin: an iron-binding nuclear protein and transcription cofactor
J.Biol.Chem., 279, 2004
1PFT
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N-TERMINAL DOMAIN OF TFIIB, NMR
Descriptor:TFIIB, ZINC ION
Authors:Zhu, W., Zeng, Q., Colangelo, C.M., Lewis, L.M., Summers, M.F., Scott, R.A.
Deposit date:1996-03-27
Release date:1996-08-17
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:The N-terminal domain of TFIIB from Pyrococcus furiosus forms a zinc ribbon.
Nat.Struct.Biol., 3, 1996
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
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
3CL4
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CRYSTAL STRUCTURE OF BOVINE CORONAVIRUS HEMAGGLUTININ-ESTERASE
Descriptor:Hemagglutinin-esterase, N-ACETYL-D-GLUCOSAMINE, POTASSIUM ION
Authors:Zeng, Q.H., Langereis, M.A., van Vliet, A.L.W., Huizinga, E.G., de Groot, R.J.
Deposit date:2008-03-18
Release date:2008-06-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of coronavirus hemagglutinin-esterase offers insight into corona and influenza virus evolution.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3CL5
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STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE IN COMPLEX WITH 4,9-O-DIACETYL SIALIC ACID
Descriptor:Hemagglutinin-esterase, N-ACETYL-D-GLUCOSAMINE, methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid, ...
Authors:Zeng, Q.H., Langereis, M.A., van Vliet, A.L.W., Huizinga, E.G., de Groot, R.J.
Deposit date:2008-03-18
Release date:2008-06-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of coronavirus hemagglutinin-esterase offers insight into corona and influenza virus evolution.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3L9L
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CRYSTAL STRUCTURE OF PKA WITH COMPOUND 36
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one
Authors:Huang, X.
Deposit date:2010-01-05
Release date:2011-01-19
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
3L9M
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CRYSTAL STRUCTURE OF PKAB3 (PKA TRIPLE MUTANT V123A, L173M, Q181K) WITH COMPOUND 18
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine
Authors:Huang, X.
Deposit date:2010-01-05
Release date:2011-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
3L9N
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CRYSTAL STRUCTURE OF PKAB3 (PKA TRIPLE MUTANT V123A, L173M, Q181K) WITH COMPOUND 27
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine
Authors:Huang, X.
Deposit date:2010-01-05
Release date:2011-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
4C7L
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CRYSTAL STRUCTURE OF MOUSE HEPATITIS VIRUS STRAIN S HEMAGGLUTININ- ESTERASE
Descriptor:HEMAGGLUTININ-ESTERASE, POTASSIUM ION, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Zeng, Q.H., Huizinga, E.G.
Deposit date:2013-09-23
Release date:2013-10-09
Last modified:2014-01-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Murine Coronavirus Hemagglutinin-Esterase Receptor-Binding Site: A Major Shift in Ligand Specificity Through Modest Changes in Architecture.
Plos Pathog., 8, 2012
4C7W
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CRYSTAL STRUCTURE OF MOUSE HEPATITIS VIRUS STRAIN S HEMAGGLUTININ- ESTERASE IN COMPLEX WITH 4-O-ACETYLATED SIALIC ACID
Descriptor:HEMAGGLUTININ-ESTERASE, methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid, POTASSIUM ION, ...
Authors:Zeng, Q.H., Huizinga, E.G.
Deposit date:2013-09-26
Release date:2013-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Murine Coronavirus Hemagglutinin-Esterase Receptor-Binding Site: A Major Shift in Ligand Specificity Through Modest Changes in Architecture.
Plos Pathog., 8, 2012
5JIF
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CRYSTAL STRUCTURE OF MOUSE HEPATITIS VIRUS STRAIN DVIM HEMAGGLUTININ-ESTERASE
Descriptor:Hemagglutinin-esterase, SODIUM ION, GLYCEROL, ...
Authors:Zeng, Q.H., Bakkers, M.J.G., Feitsma, L.J., de Groot, R.J., Huizinga, E.G.
Deposit date:2016-04-22
Release date:2016-05-11
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Coronavirus receptor switch explained from the stereochemistry of protein-carbohydrate interactions and a single mutation.
Proc.Natl.Acad.Sci.USA, 113, 2016
3HJZ
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THE STRUCTURE OF AN ALDOLASE FROM PROCHLOROCOCCUS MARINUS
Descriptor:Transaldolase B, 1,2-ETHANEDIOL, SODIUM ION, ...
Authors:Singer, A.U., Xu, X., Cui, H., Joachimiak, A., Edwards, A.M., Savchenko, A., Midwest Center for Structural Genomics (MCSG)
Deposit date:2009-05-22
Release date:2009-06-09
Last modified:2012-05-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Phage auxiliary metabolic genes and the redirection of cyanobacterial host carbon metabolism.
Proc.Natl.Acad.Sci.USA, 108, 2011
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
4G6G
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CRYSTAL STRUCTURE OF NDH WITH TRT
Descriptor:Rotenone-insensitive NADH-ubiquinone oxidoreductase, mitochondrial, FRAGMENT OF TRITON X-100, ...
Authors:Li, W., Feng, Y., Ge, J., Yang, M.
Deposit date:2012-07-19
Release date:2012-10-24
Last modified:2012-12-05
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structural insight into the type-II mitochondrial NADH dehydrogenases.
Nature, 491, 2012
4G6H
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CRYSTAL STRUCTURE OF NDH WITH NADH
Descriptor:Rotenone-insensitive NADH-ubiquinone oxidoreductase, mitochondrial, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Li, W., Feng, Y., Ge, J., Yang, M.
Deposit date:2012-07-19
Release date:2012-10-24
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (2.262 Å)
Cite:Structural insight into the type-II mitochondrial NADH dehydrogenases.
Nature, 491, 2012
4G73
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CRYSTAL STRUCTURE OF NDH WITH NADH AND QUINONE
Descriptor:Rotenone-insensitive NADH-ubiquinone oxidoreductase, mitochondrial, 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE, ...
Authors:Li, W., Feng, Y., Ge, J., Yang, M.
Deposit date:2012-07-19
Release date:2012-10-24
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (2.522 Å)
Cite:Structural insight into the type-II mitochondrial NADH dehydrogenases.
Nature, 491, 2012
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