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3INE
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Bace1 with the aminohydantoin Compound S-34
分子名称: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
著者Olland, A.M, Chopra, R.
登録日2009-08-12
公開日2010-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.996 Å)
主引用文献Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3IGB
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Bace-1 with Compound 3
分子名称: 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1
著者Olland, A.M.
登録日2009-07-27
公開日2009-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.238 Å)
主引用文献Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
3HW1
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BU of 3hw1 by Molmil
Structure of Bace (beta secretase) in complex with ligand EV2
分子名称: 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL
著者Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A.
登録日2009-06-17
公開日2009-11-03
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
3I25
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Potent Beta-Secretase 1 hydroxyethylene Inhibitor
分子名称: Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
著者Lindberg, J.D, Borkakoti, N, Nystrom, S.
登録日2009-06-29
公開日2010-06-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core
Bioorg.Med.Chem., 18, 2010
3F9Q
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BU of 3f9q by Molmil
Re-refinement of uncomplexed plasmepsin II from Plasmodium falciparum.
分子名称: Plasmepsin-2
著者Robbins, A.H, Mckenna, R.
登録日2008-11-14
公開日2009-03-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystallographic evidence for noncoplanar catalytic aspartic acids in plasmepsin II resides in the Protein Data Bank.
Acta Crystallogr.,Sect.D, 65, 2009
3FNT
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BU of 3fnt by Molmil
Crystal structure of pepstatin A bound histo-aspartic protease (HAP) from Plasmodium falciparum
分子名称: 1,2-ETHANEDIOL, HAP protein, Inhibitor, ...
著者Bhaumik, P, Gustchina, A, Wlodawer, A.
登録日2008-12-26
公開日2009-05-12
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Crystal structures of the histo-aspartic protease (HAP) from plasmodium falciparum.
J.Mol.Biol., 388, 2009
3INF
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BU of 3inf by Molmil
Bace1 with the aminohydantoin Compound 37
分子名称: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
著者Olland, A.M, Chopra, R.
登録日2009-08-12
公開日2010-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.852 Å)
主引用文献Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3IN4
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Bace1 with Compound 38
分子名称: (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
著者Olland, A.M.
登録日2009-08-11
公開日2010-01-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
3IN3
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BU of 3in3 by Molmil
Bace1 with Compound 30
分子名称: (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
著者Olland, A.M.
登録日2009-08-11
公開日2010-01-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
3INH
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BU of 3inh by Molmil
Bace1 with the aminohydantoin Compound R-58
分子名称: (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
著者Olland, A.M, Chopra, R.
登録日2009-08-12
公開日2010-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3IVI
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BU of 3ivi by Molmil
Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents
分子名称: Beta-secretase 1, GLYCEROL, N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide, ...
著者Pan, H.
登録日2009-09-01
公開日2010-01-05
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents.
Bioorg.Med.Chem.Lett., 19, 2009
3IXJ
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BU of 3ixj by Molmil
Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor
分子名称: Beta-secretase 1, N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE, SULFATE ION
著者Borkakoti, N, Lindberg, J, Nystrom, S.
登録日2009-09-04
公開日2010-03-02
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design and Synthesis of Potent and Selective BACE-1 Inhibitors.
J.Med.Chem., 53, 2010
3IXK
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BU of 3ixk by Molmil
Potent beta-secretase 1 inhibitor
分子名称: Beta-secretase 1, N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
著者Borkakoti, N, Lindberg, J.D, Nystrom, S.
登録日2009-09-04
公開日2010-09-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core.
Eur.J.Med.Chem., 45, 2010
3K5C
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BU of 3k5c by Molmil
Human BACE-1 complex with NB-216
分子名称: (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1
著者Rondeau, J.-M.
登録日2009-10-07
公開日2010-03-02
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application.
Bioorg.Med.Chem.Lett., 20, 2010
2ER9
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BU of 2er9 by Molmil
X-RAY STUDIES OF ASPARTIC PROTEINASE-STATINE INHIBITOR COMPLEXES.
分子名称: ENDOTHIAPEPSIN, L363,564
著者Cooper, J.B, Foundling, S.I, Boger, J, Blundell, T.L.
登録日1990-10-20
公開日1991-01-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献X-ray studies of aspartic proteinase-statine inhibitor complexes.
Biochemistry, 28, 1989
2ER7
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BU of 2er7 by Molmil
X-RAY ANALYSES OF ASPARTIC PROTEINASES.III. THREE-DIMENSIONAL STRUCTURE OF ENDOTHIAPEPSIN COMPLEXED WITH A TRANSITION-STATE ISOSTERE INHIBITOR OF RENIN AT 1.6 ANGSTROMS RESOLUTION
分子名称: ENDOTHIAPEPSIN, SULFATE ION, TRANSITION-STATE ISOSTERE INHIBITOR OF RENIN
著者Veerapandian, B, Cooper, J.B, Szelke, M, Blundell, T.L.
登録日1990-11-12
公開日1991-01-15
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献X-ray analyses of aspartic proteinases. III Three-dimensional structure of endothiapepsin complexed with a transition-state isostere inhibitor of renin at 1.6 A resolution.
J.Mol.Biol., 216, 1990
2ER6
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BU of 2er6 by Molmil
The structure of a synthetic pepsin inhibitor complexed with endothiapepsin.
分子名称: ENDOTHIAPEPSIN, H-256 peptide
著者Cooper, J.B, Foundling, S.I, Szelke, M, Blundell, T.L.
登録日1990-10-13
公開日1991-01-15
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The structure of a synthetic pepsin inhibitor complexed with endothiapepsin
Eur.J.Biochem., 169, 1987
2ER0
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BU of 2er0 by Molmil
X-RAY STUDIES OF ASPARTIC PROTEINASE-STATINE INHIBITOR COMPLEXES
分子名称: ENDOTHIAPEPSIN, L364,099
著者Cooper, J.B, Foundling, S.I, Boger, J, Blundell, T.L.
登録日1990-10-20
公開日1991-01-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献X-ray studies of aspartic proteinase-statine inhibitor complexes.
Biochemistry, 28, 1989
2FDP
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BU of 2fdp by Molmil
Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor
分子名称: Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
著者Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D.
登録日2005-12-14
公開日2006-01-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
2F3E
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Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor
分子名称: Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
著者Rondeau, J.-M.
登録日2005-11-21
公開日2006-09-05
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
2G1Y
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Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin
著者Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
登録日2006-02-15
公開日2006-06-13
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G1R
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Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE, Renin
著者Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
登録日2006-02-14
公開日2006-06-13
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G94
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Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.
分子名称: Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
著者Hong, L, Ghosh, A, Tang, J.
登録日2006-03-05
公開日2006-04-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors.
J.Am.Chem.Soc., 128, 2006
2G1O
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Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE, Renin
著者Holsworth, D.D, Zhanga, E.
登録日2006-02-14
公開日2006-06-13
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G26
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Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
分子名称: (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID, Renin
著者Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
登録日2006-02-15
公開日2006-06-13
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006

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