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1CU1
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BU of 1cu1 by Molmil
CRYSTAL STRUCTURE OF AN ENZYME COMPLEX FROM HEPATITIS C VIRUS
Descriptor: PHOSPHATE ION, PROTEIN (PROTEASE/HELICASE NS3), ZINC ION
Authors:Yao, N, Weber, P.C.
Deposit date:1999-08-20
Release date:2000-08-23
Last modified:2024-02-07
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
1OIB
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BU of 1oib by Molmil
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:2024-02-14
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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BU of 1qui by Molmil
PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY GLY COMPLEX WITH BROMINE AND PHOSPHATE
Descriptor: BROMIDE ION, PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN
Authors:Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2024-02-14
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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BU of 1quj by Molmil
PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY GLY COMPLEX WITH CHLORINE AND PHOSPHATE
Descriptor: CHLORIDE ION, PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN
Authors:Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2024-02-14
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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BU of 1quk by Molmil
PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY ASN COMPLEX WITH PHOSPHATE
Descriptor: PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN
Authors:Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2024-02-14
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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BU of 1qul by Molmil
PHOSPHATE-BINDING PROTEIN MUTANT WITH ASP 137 REPLACED BY THR COMPLEX WITH CHLORINE AND PHOSPHATE
Descriptor: CHLORIDE ION, PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN
Authors:Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A.
Deposit date:1995-11-11
Release date:1996-07-11
Last modified:2024-02-14
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
1HEI
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BU of 1hei by Molmil
STRUCTURE OF THE HEPATITIS C VIRUS RNA HELICASE DOMAIN
Descriptor: CALCIUM ION, HCV HELICASE
Authors:Yao, N, Weber, P.
Deposit date:1997-03-31
Release date:1998-10-07
Last modified:2024-02-07
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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BU of 1hsl by Molmil
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: CADMIUM ION, HISTIDINE, HISTIDINE-BINDING PROTEIN
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
2ABH
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BU of 2abh by Molmil
PHOSPHATE-BINDING PROTEIN (RE-REFINED)
Descriptor: PHOSPHATE ION, PHOSPHATE-BINDING PROTEIN
Authors:Yao, N, Choudhary, A, Ledvina, P.S, Quiocho, F.A.
Deposit date:1995-11-28
Release date:1997-04-21
Last modified:2024-02-14
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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BU of 5y1z by Molmil
Crystal structure of ZMYND8 PHD-BROMO-PWWP tandem in complex with Drebrin ADF-H domain
Descriptor: Drebrin, GLYCEROL, Protein kinase C-binding protein 1, ...
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:2023-11-22
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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BU of 2hwh by Molmil
HCV NS5B allosteric inhibitor complex
Descriptor: 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE, RNA-directed RNA polymerase (NS5B) (p68)
Authors:Yao, N.
Deposit date:2006-08-01
Release date:2006-11-07
Last modified:2023-08-30
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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BU of 2hwi by Molmil
HCV NS5B allosteric inhibitor complex
Descriptor: (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID, RNA-directed RNA polymerase (NS5B) (p68)
Authors:Yao, N.
Deposit date:2006-08-01
Release date:2006-11-07
Last modified:2023-08-30
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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BU of 2i1r by Molmil
Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure
Descriptor: (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE, RNA-directed RNA polymerase (NS5B) (P68)
Authors:Yao, N, Yan, S.
Deposit date:2006-08-14
Release date:2006-10-31
Last modified:2024-02-21
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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BU of 2o5d by Molmil
Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study
Descriptor: (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, HCV
Authors:Yao, N.
Deposit date:2006-12-05
Release date:2007-02-20
Last modified:2023-12-27
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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BU of 2obj by Molmil
Crystal structure of human PIM-1 Kinase in complex with inhibitor
Descriptor: 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE, Proto-oncogene serine/threonine-protein kinase Pim-1
Authors:Yao, N, Cheney, I.W, Yan, S.
Deposit date:2006-12-19
Release date:2007-02-06
Last modified:2023-08-30
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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BU of 3qi1 by Molmil
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
4I0D
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BU of 4i0d by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: Beta-secretase 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine, ZINC ION
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
4I0J
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BU of 4i0j by Molmil
SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
Descriptor: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide, ZINC ION
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
4I0H
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BU of 4i0h by Molmil
SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors.
Descriptor: (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, Beta-secretase 1
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
4I0G
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BU of 4i0g by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION
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
4HZT
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BU of 4hzt by Molmil
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates
Descriptor: 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION
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
4I0E
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BU of 4i0e by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION
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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BU of 4i0f by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: Beta-secretase 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION
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
4I0I
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BU of 4i0i by Molmil
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
2OC1
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BU of 2oc1 by Molmil
Structure of the HCV NS3/4A Protease Inhibitor CVS4819
Descriptor: (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, 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:2023-08-30
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

 

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