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4RLD
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BU of 4rld by Molmil
Crystal structure of kkf mutant of bla G 2 protein
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aspartic protease Bla g 2, ZINC ION
著者Li, M, Gustchina, A, Pomes, A, Wlodawer, A.
登録日2014-10-16
公開日2015-10-21
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献to be determined
To be Published
4RYG
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BU of 4ryg by Molmil
RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, ...
著者Ostermann, N.
登録日2014-12-15
公開日2015-03-25
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Bioorg.Med.Chem.Lett., 25, 2015
4RRO
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8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
分子名称: (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION
著者Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P.
登録日2014-11-06
公開日2014-12-03
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
4R95
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BU of 4r95 by Molmil
BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium
分子名称: (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Orth, P, Strickland, C, Caldwell, J.P.
登録日2014-09-03
公開日2014-11-05
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R8Y
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BU of 4r8y by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
分子名称: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Orth, P, Caldwell, J.P, Strickland, C.
登録日2014-09-03
公開日2014-11-05
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4TRY
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BU of 4try by Molmil
Structure of BACE1 complex with a HEA-type inhibitor
分子名称: Beta-secretase 1, GLU-ILE-TIH-THC-NVA
著者Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
登録日2014-06-18
公開日2015-07-29
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structure of BACE1 complex with an anti-HMC-type inhibitor
to be published
4RRS
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8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
分子名称: (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION
著者Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P.
登録日2014-11-06
公開日2014-12-03
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
4RYC
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BU of 4ryc by Molmil
RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide, DIMETHYL SULFOXIDE, ...
著者Ostermann, N.
登録日2014-12-15
公開日2015-03-25
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Bioorg.Med.Chem.Lett., 25, 2015
4RZ1
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BU of 4rz1 by Molmil
RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR
分子名称: (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Ostermann, N.
登録日2014-12-18
公開日2015-03-25
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献trans-3,4-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part II: Prime site exploration using an oxygen linker.
Bioorg.Med.Chem.Lett., 25, 2015
4R91
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BU of 4r91 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
分子名称: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Orth, P, Caldwell, J.P, Strickland, C.
登録日2014-09-03
公開日2014-11-05
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4RRN
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BU of 4rrn by Molmil
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
分子名称: (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION
著者Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P.
登録日2014-11-06
公開日2014-12-03
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
4PEP
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BU of 4pep by Molmil
THE MOLECULAR AND CRYSTAL STRUCTURES OF MONOCLINIC PORCINE PEPSIN REFINED AT 1.8 ANGSTROMS RESOLUTION
分子名称: PEPSIN
著者Andreeva, N, Fedorov, A.A, Sielecki, A, James, M.
登録日1989-12-18
公開日1990-04-15
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Molecular and crystal structures of monoclinic porcine pepsin refined at 1.8 A resolution.
J.Mol.Biol., 214, 1990
4R5N
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BU of 4r5n by Molmil
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
分子名称: (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION
著者Vigers, G.P.A, Smith, D.
登録日2014-08-21
公開日2014-12-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
4R93
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BU of 4r93 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium
分子名称: 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID
著者Orth, P, Strickland, C, Caldwell, J.P.
登録日2014-09-03
公開日2014-11-05
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4S1G
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BU of 4s1g by Molmil
Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide, Renin
著者Orth, P.
登録日2015-01-13
公開日2015-02-25
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4R92
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BU of 4r92 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
分子名称: Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
著者Orth, P, Strickland, C, Caldwell, J.P.
登録日2014-09-03
公開日2014-11-05
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4RCE
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BU of 4rce by Molmil
Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2
分子名称: (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, IODIDE ION
著者Whittington, D.A, Long, A.M.
登録日2014-09-15
公開日2014-12-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
3IND
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BU of 3ind by Molmil
Bace1 with the aminohydantoin Compound 29
分子名称: (5S)-2-amino-3-methyl-5-phenyl-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2024-11-06
実験手法X-RAY DIFFRACTION (2.246 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
3INE
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BU of 3ine by Molmil
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2024-10-16
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
3IVH
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BU of 3ivh 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, N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]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 (1.8 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
3IGB
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BU of 3igb by Molmil
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2024-10-09
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
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2024-10-16
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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BU of 3in4 by Molmil
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2024-10-16
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
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

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