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1FEA
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BU of 1fea by Molmil
UNLIGANDED CRITHIDIA FASCICULATA TRYPANOTHIONE REDUCTASE AT 2.2 ANGSTROM RESOLUTION
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, TRYPANOTHIONE REDUCTASE
Authors:Strickland, C, Karplus, P.
Deposit date:1995-07-12
Release date:1997-01-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crithidia Fasciculata Trypanothione Reductase at 1.70 A Resolution
To be Published
1FEB
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BU of 1feb by Molmil
UNLIGANDED CRITHIDIA FASCICULATA TRYPANOTHIONE REDUCTASE AT 2.0 ANGSTROM RESOLUTION
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, TRYPANOTHIONE REDUCTASE
Authors:Strickland, C, Karplus, P.
Deposit date:1995-07-12
Release date:1997-01-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crithidia Fasciculata Trypanothione Reductase at 1.70 A Resolution
To be Published
1FEC
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BU of 1fec by Molmil
UNLIGANDED CRITHIDIA FASCICULATA TRYPANOTHIONE REDUCTASE AT 1.7 ANGSTROM RESOLUTION
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, TRYPANOTHIONE REDUCTASE
Authors:Strickland, C, Karplus, P.
Deposit date:1995-07-12
Release date:1997-01-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crithidia Fasciculata Trypanothione Reductase at 1.70 A Resolution
To be Published
3CIB
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BU of 3cib by Molmil
Structure of BACE Bound to SCH727596
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2008-03-11
Release date:2008-06-10
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CID
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BU of 3cid by Molmil
Structure of BACE Bound to SCH726222
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2008-03-11
Release date:2008-06-10
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CIC
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BU of 3cic by Molmil
Structure of BACE Bound to SCH709583
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2008-03-11
Release date:2008-06-10
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
2BED
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BU of 2bed by Molmil
Structure of FPT bound to inhibitor SCH207736
Descriptor: (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE, FARNESYL DIPHOSPHATE, Protein farnesyltransferase beta subunit, ...
Authors:Strickland, C.
Deposit date:2005-10-24
Release date:2006-08-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Enhanced FTase activity achieved via piperazine interaction with catalytic zinc.
Bioorg.Med.Chem.Lett., 16, 2006
3LPJ
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BU of 3lpj by Molmil
Structure of BACE Bound to SCH743641
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2010-02-05
Release date:2010-04-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
3L5F
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BU of 3l5f by Molmil
Structure of BACE Bound to SCH736201
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3L5C
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BU of 3l5c by Molmil
Structure of BACE Bound to SCH723871
Descriptor: 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
4DJV
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BU of 4djv by Molmil
Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one
Descriptor: (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Cumming, J.
Deposit date:2012-02-02
Release date:2012-03-21
Last modified:2012-04-04
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJY
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BU of 4djy by Molmil
Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one
Descriptor: (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Cumming, J.
Deposit date:2012-02-02
Release date:2012-03-21
Last modified:2012-04-04
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJW
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BU of 4djw by Molmil
Structure of BACE Bound to 2-imino-3-methyl-5-phenyl-5-(3-(pyridin-3-yl)phenyl)imidazolidin-4-one
Descriptor: (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Cumming, J.
Deposit date:2012-02-02
Release date:2012-03-21
Last modified:2012-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJX
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BU of 4djx by Molmil
Structure of BACE Bound to 5-(3-(5-chloropyridin-3-yl)phenyl)-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
Descriptor: (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Cumming, J.
Deposit date:2012-02-02
Release date:2012-03-21
Last modified:2012-04-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJU
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BU of 4dju by Molmil
Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
Descriptor: (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Cumming, J.
Deposit date:2012-02-02
Release date:2012-03-21
Last modified:2012-04-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
3LPI
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BU of 3lpi by Molmil
Structure of BACE Bound to SCH745132
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2010-02-05
Release date:2010-04-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
3LPK
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BU of 3lpk by Molmil
Structure of BACE Bound to SCH747123
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
Authors:Strickland, C, Cumming, J.
Deposit date:2010-02-05
Release date:2010-04-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
4H3J
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BU of 4h3j by Molmil
Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile
Descriptor: 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Mandal, M.
Deposit date:2012-09-13
Release date:2012-10-17
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3F
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BU of 4h3f by Molmil
Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile
Descriptor: 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Mandal, M.
Deposit date:2012-09-13
Release date:2012-11-07
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3G
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BU of 4h3g by Molmil
Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile
Descriptor: 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Mandal, M.
Deposit date:2012-09-13
Release date:2012-11-07
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4HA5
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BU of 4ha5 by Molmil
Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile
Descriptor: 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Mandal, M.
Deposit date:2012-09-25
Release date:2012-10-17
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3I
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BU of 4h3i by Molmil
Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile
Descriptor: 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Mandal, M.
Deposit date:2012-09-13
Release date:2012-11-07
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
3KMY
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BU of 3kmy by Molmil
Structure of BACE bound to SCH12472
Descriptor: 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine, Beta-secretase 1
Authors:Strickland, C, Wang, Y.
Deposit date:2009-11-11
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
3L59
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BU of 3l59 by Molmil
Structure of BACE Bound to SCH710413
Descriptor: (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3KMX
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BU of 3kmx by Molmil
Structure of BACE bound to SCH346572
Descriptor: 4-butoxy-3-chlorobenzyl imidothiocarbamate, Beta-secretase 1
Authors:Strickland, C, Wang, Y.
Deposit date:2009-11-11
Release date:2010-01-19
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010

 

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