Author results

1CU1
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CRYSTAL STRUCTURE OF AN ENZYME COMPLEX FROM HEPATITIS C VIRUS
Descriptor:PROTEIN (PROTEASE/HELICASE NS3), ZINC ION, PHOSPHATE ION
Authors:Yao, N., Weber, P.C.
Deposit date:1999-08-20
Release date:2000-08-23
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular views of viral polyprotein processing revealed by the crystal structure of the hepatitis C virus bifunctional protease-helicase.
Structure Fold.Des., 7, 1999
1HEI
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STRUCTURE OF THE HEPATITIS C VIRUS RNA HELICASE DOMAIN
Descriptor:HCV HELICASE, CALCIUM ION
Authors:Yao, N., Weber, P.
Deposit date:1997-03-31
Release date:1998-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of the hepatitis C virus RNA helicase domain.
Nat.Struct.Biol., 4, 1997
1HSL
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REFINED 1.89 ANGSTROMS STRUCTURE OF THE HISTIDINE-BINDING PROTEIN COMPLEXED WITH HISTIDINE AND ITS RELATIONSHIP WITH MANY OTHER ACTIVE TRANSPORT(SLASH)CHEMOSENSORY RECEPTORS
Descriptor:HISTIDINE-BINDING PROTEIN, CADMIUM ION, HISTIDINE
Authors:Yao, N., Trakhanov, S., Quiocho, F.A.
Deposit date:1994-01-03
Release date:1994-05-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Refined 1.89-A structure of the histidine-binding protein complexed with histidine and its relationship with many other active transport/chemosensory proteins.
Biochemistry, 33, 1994
1OIB
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PHOSPHATE-BINDING PROTEIN MUTANT T141D
Descriptor:PHOSPHATE-BINDING PROTEIN
Authors:Yao, N., Choudhary, A., Ledvina, P.S., Quiocho, F.A.
Deposit date:1995-11-25
Release date:1997-04-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
1QUI
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PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY GLY COMPLEX WITH BROMINE AND PHOSPHATE
Descriptor:PHOSPHATE-BINDING PROTEIN, BROMIDE ION, PHOSPHATE ION
Authors:Yao, N., Choudhary, A., Ledvina, P.S., Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
1QUJ
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PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY GLY COMPLEX WITH CHLORINE AND PHOSPHATE
Descriptor:PHOSPHATE-BINDING PROTEIN, CHLORIDE ION, PHOSPHATE ION
Authors:Yao, N., Choudhary, A., Ledvina, P.S., Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
1QUK
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PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY ASN COMPLEX WITH PHOSPHATE
Descriptor:PHOSPHATE-BINDING PROTEIN, PHOSPHATE ION
Authors:Yao, N., Choudhary, A., Ledvina, P.S., Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
1QUL
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PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY THR COMPLEX WITH CHLORINE AND PHOSPHATE
Descriptor:PHOSPHATE-BINDING PROTEIN, PHOSPHATE ION, CHLORIDE ION
Authors:Yao, N., Choudhary, A., Ledvina, P.S., Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
2ABH
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PHOSPHATE-BINDING PROTEIN (RE-REFINED)
Descriptor:PHOSPHATE-BINDING PROTEIN, PHOSPHATE ION
Authors:Yao, N., Choudhary, A., Ledvina, P.S., Quiocho, F.A.
Deposit date:1995-11-28
Release date:1997-04-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Modulation of a salt link does not affect binding of phosphate to its specific active transport receptor.
Biochemistry, 35, 1996
5Y1Z
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CRYSTAL STRUCTURE OF ZMYND8 PHD-BROMO-PWWP TANDEM IN COMPLEX WITH DREBRIN ADF-H DOMAIN
Descriptor:Drebrin, Protein kinase C-binding protein 1, SULFATE ION, ...
Authors:Yao, N., Li, J., Liu, H., Wan, J., Liu, W., Zhang, M.
Deposit date:2017-07-22
Release date:2017-10-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.676 Å)
Cite:The Structure of the ZMYND8/Drebrin Complex Suggests a Cytoplasmic Sequestering Mechanism of ZMYND8 by Drebrin
Structure, 25, 2017
2HWH
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HCV NS5B ALLOSTERIC INHIBITOR COMPLEX
Descriptor:RNA-directed RNA polymerase (NS5B) (p68), 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE
Authors:Yao, N.
Deposit date:2006-08-01
Release date:2006-11-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2HWI
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HCV NS5B ALLOSTERIC INHIBITOR COMPLEX
Descriptor:RNA-directed RNA polymerase (NS5B) (p68), (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID
Authors:Yao, N.
Deposit date:2006-08-01
Release date:2006-11-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2I1R
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NOVEL THIAZOLONES AS HCV NS5B POLYMERASE INHIBITORS: FURTHER DESIGNS, SYNTHESIS, SAR AND X-RAY COMPLEX STRUCTURE
Descriptor:RNA-directed RNA polymerase (NS5B) (P68), (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE
Authors:Yao, N., Yan, S.
Deposit date:2006-08-14
Release date:2006-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure.
Bioorg.Med.Chem.Lett., 17, 2007
2O5D
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THIAZOLONE-ACYLSULFONAMIDES AS NOVEL HCV NS5B POLYMERASE ALLOSTERIC INHIBITORS: CONVERGENCE OF STRUCTURE-BASED DRUG DESIGN AND X-RAY CRYSTALLOGRAPHIC STUDY
Descriptor:HCV, (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE
Authors:Yao, N.
Deposit date:2006-12-05
Release date:2007-02-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study.
Bioorg.Med.Chem.Lett., 17, 2007
2OBJ
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CRYSTAL STRUCTURE OF HUMAN PIM-1 KINASE IN COMPLEX WITH INHIBITOR
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1, 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE
Authors:Yao, N., Cheney, I.W., Yan, S.
Deposit date:2006-12-19
Release date:2007-02-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification and structure-activity relationships of substituted pyridones as inhibitors of Pim-1 kinase.
Bioorg.Med.Chem.Lett., 17, 2007
3QI1
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DESIGN AND SYNTHESIS OF HYDROXYETHYLAMINE (HEA) BACE-1 INHIBITORS: PRIME SIDE CHROMANE-CONTAINING INHIBITORS
Descriptor:Beta-secretase 1, N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
Authors:Yao, N.
Deposit date:2011-01-26
Release date:2012-03-28
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: prime side chromane-containing inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4HZT
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STRUCTURE-BASED DESIGN OF NOVEL DIHYDROISOQUINOLINE BACE-1 INHIBITORS THAT DO NOT ENGAGE THE CATALYTIC ASPARTATES
Descriptor:Beta-secretase 1, ZINC ION, 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-15
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4I0D
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DESIGN AND SYNTHESIS OF THIOPHENE DIHYDROISOQUINOLINS AS NOVEL BACE-1 INHIBITORS
Descriptor:Beta-secretase 1, ZINC ION, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-16
Release date:2013-10-09
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I0E
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DESIGN AND SYNTHESIS OF THIOPHENE DIHYDROISOQUINOLINS AS NOVEL BACE-1 INHIBITORS
Descriptor:Beta-secretase 1, ZINC ION, 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I0F
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DESIGN AND SYNTHESIS OF THIOPHENE DIHYDROISOQUINOLINS AS NOVEL BACE-1 INHIBITORS
Descriptor:Beta-secretase 1, ZINC ION, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I0G
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DESIGN AND SYNTHESIS OF THIOPHENE DIHYDROISOQUINOLINS AS NOVEL BACE-1 INHIBITORS
Descriptor:Beta-secretase 1, ZINC ION, 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4I0H
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SPR AND STRUCTURAL ANALYSIS YIELD INSIGHT TOWARDS MECHANISM OF INHIBITION OF BACE INHIBITORS.
Descriptor:Beta-secretase 1, (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
To be Published
4I0I
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SPR AND STRUCTURAL ANALYSIS YIELD INSIGHT TOWARDS MECHANISM OF INHIBITION OF BACE INHIBITORS
Descriptor:Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-16
Release date:2013-11-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
To be Published
4I0J
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SPR AND STRUCTURAL ANALYSIS YIELD INSIGHT TOWARDS MECHANISM OF INHIBITION OF BACE INHIBITORS
Descriptor:Beta-secretase 1, ZINC ION, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
Authors:Yao, N., Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
TO BE PUBLISHED
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
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