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2HIZ
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Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor
分子名称: BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE, Beta-secretase 1, PHOSPHATE ION
著者Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J.
登録日2006-06-29
公開日2007-01-23
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Design of potent inhibitors of human beta-secretase. Part 1.
Bioorg.Med.Chem.Lett., 17, 2007
2IGX
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Achiral, Cheap and Potent Inhibitors of Plasmepsins II
分子名称: 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE, Plasmepsin-2
著者Prade, L.
登録日2006-09-25
公開日2006-11-28
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Achiral, Cheap, and Potent Inhibitors of Plasmepsins I, II, and IV.
Chemmedchem, 1, 2006
2IKO
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Crystal Structure of Human Renin Complexed with Inhibitor
分子名称: 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin
著者Mochalkin, I.
登録日2006-10-02
公開日2006-11-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
2JXR
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STRUCTURE OF YEAST PROTEINASE A
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide, PROTEINASE A, ...
著者Aguilar, C.F, Badasso, M, Dreyer, T, Cronin, N.B, Newman, M.P, Cooper, J.B, Hoover, D.J, Wood, S.P, Johnson, M.S, Blundell, T.L.
登録日1997-04-24
公開日1997-10-29
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The three-dimensional structure at 2.4 A resolution of glycosylated proteinase A from the lysosome-like vacuole of Saccharomyces cerevisiae.
J.Mol.Biol., 267, 1997
2IGY
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Achiral, Cheap and Potent Inhibitors of Plasmepsins II
分子名称: N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE, Plasmepsin-2
著者Prade, L.
登録日2006-09-25
公開日2006-11-28
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Achiral, Cheap, and Potent Inhibitors of Plasmepsins I, II, and IV.
Chemmedchem, 1, 2006
2JJJ
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Endothiapepsin in complex with a gem-diol inhibitor.
分子名称: ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
著者Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
登録日2008-04-09
公開日2008-05-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
2JJI
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Endothiapepsin in complex with a gem-diol inhibitor.
分子名称: ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
著者Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
登録日2008-04-09
公開日2008-05-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
2I4Q
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Human renin/PF02342674 complex
分子名称: (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin
著者Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C.
登録日2006-08-22
公開日2006-10-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors.
Bioorg.Med.Chem., 15, 2007
2IQG
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Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE)
分子名称: Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
著者Benson, T.E, Woods, D.D, Prince, D.B, Tomasselli, A.G, Emmons, T.L.
登録日2006-10-13
公開日2007-02-27
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase.
J.Med.Chem., 50, 2007
2IRZ
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BU of 2irz by Molmil
Crystal structure of human Beta-secretase complexed with inhibitor
分子名称: 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1
著者Munshi, S.
登録日2006-10-16
公開日2006-11-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
2HM1
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BU of 2hm1 by Molmil
Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2)
分子名称: Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
著者Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J.
登録日2006-07-10
公開日2007-01-23
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design of potent inhibitors of human beta-secretase. Part 2.
Bioorg.Med.Chem.Lett., 17, 2007
2H6T
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BU of 2h6t by Molmil
Secreted aspartic proteinase (Sap) 3 from Candida albicans complexed with pepstatin A
分子名称: Candidapepsin-3, ZINC ION, pepstatin A
著者Ruge, E, Borelli, C, Maskos, K, Huber, R.
登録日2006-06-01
公開日2007-06-12
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The crystal structure of the secreted aspartic proteinase 3 from Candida albicans and its complex with pepstatin A.
Proteins, 68, 2007
2H6S
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Secreted aspartic proteinase (Sap) 3 from Candida albicans
分子名称: Candidapepsin-3, ZINC ION
著者Ruge, E, Borelli, C, Maskos, K, Huber, R.
登録日2006-06-01
公開日2007-06-12
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The crystal structure of the secreted aspartic proteinase 3 from Candida albicans and its complex with pepstatin A.
Proteins, 68, 2007
2G22
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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-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE, 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
2G1N
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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-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE, Renin
著者Holsworth, D.D.
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 (2.9 Å)
主引用文献Ketopiperazine-based renin inhibitors: Optimization of the "C" ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G21
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Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
分子名称: 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM, 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 (2.2 Å)
主引用文献Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2ZHV
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Crystal structure of BACE1 at pH 7.0
分子名称: Beta-secretase 1
著者Shimizu, H, Nukina, N.
登録日2008-02-08
公開日2008-04-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
2ZHU
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BU of 2zhu by Molmil
Crystal structure of BACE1 at pH 5.0
分子名称: Beta-secretase 1
著者Shimizu, H, Nukina, N.
登録日2008-02-08
公開日2008-04-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
2ZHS
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Crystal structure of BACE1 at pH 4.0
分子名称: Beta-secretase 1
著者Shimizu, H, Nukina, N.
登録日2008-02-08
公開日2008-04-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
2ZDZ
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X-ray structure of Bace-1 in complex with compound 3.b.10
分子名称: Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
著者Chopra, R, Olland, A.
登録日2007-12-04
公開日2008-12-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
2ZJL
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Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
分子名称: Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
著者Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJM
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Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
分子名称: Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
著者Allison, T.J, Pham, P, Romanowski, M.J, Munshi, S.K.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJI
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Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
分子名称: Beta-secretase 1, N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
著者Randal, M, Lam, M.B, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJN
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BU of 2zjn by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
分子名称: Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
著者Randal, M, Lam, M.B, Fahr, B.T, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZHT
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Crystal structure of BACE1 at pH 4.5
分子名称: Beta-secretase 1
著者Shimizu, H, Nukina, N.
登録日2008-02-08
公開日2008-04-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008

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