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2NTR
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BU of 2ntr by Molmil
Crystal structure of Human Bace-1 bound to inhibitor
分子名称: (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine, Beta-secretase 1
著者Munshi, S.
登録日2006-11-08
公開日2007-11-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites.
Bioorg.Med.Chem.Lett., 17, 2007
3MSL
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BU of 3msl by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
分子名称: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, IODIDE ION
著者Smith, M, Madden, J, Barker, J.
登録日2010-04-29
公開日2010-07-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSK
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BU of 3msk by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
分子名称: 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ...
著者Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D.
登録日2010-04-29
公開日2010-07-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
2OHS
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BU of 2ohs by Molmil
X-ray crystal structure of beta secretase complexed with compound 6b
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
著者Patel, S.
登録日2007-01-10
公開日2007-03-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
5MB3
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BU of 5mb3 by Molmil
Fragment 333 at a concentration of 50mM in complex with Endothiapepsin
分子名称: 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-11-07
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.049 Å)
主引用文献Comparison of cocktails versus single soaking experiments
To Be Published
2P83
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BU of 2p83 by Molmil
Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1
分子名称: Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION
著者Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J.
登録日2007-03-21
公開日2007-06-19
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.
Bioorg.Med.Chem.Lett., 17, 2007
5MB6
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BU of 5mb6 by Molmil
Cocktail experiment D: fragments 308 and 333 at 50mM concentration
分子名称: Endothiapepsin, GLYCEROL, SULFATE ION
著者Radeva, N, Koester, H, Heine, A, Klebe, G.
登録日2016-11-07
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.201 Å)
主引用文献Comparison of cocktail versus single soaking experiments
To Be Published
5MCQ
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BU of 5mcq by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR
分子名称: 1,2-ETHANEDIOL, BACE-1 ACTIVE AND EXOSITE BINDING INHIBITOR, Beta-secretase 1
著者Kuglstatter, A, Stihle, M, Benz, J.
登録日2016-11-10
公開日2017-09-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
5MLG
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BU of 5mlg by Molmil
Crystal structure of rat prorenin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Yan, Y, Read, R.
登録日2016-12-06
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structure of rat prorenin
To Be Published
2OAH
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BU of 2oah by Molmil
Crystal Structure of Human Beta Secretase Complexed with inhibitor
分子名称: Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE
著者Munshi, S.
登録日2006-12-15
公開日2007-08-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation.
Bioorg.Med.Chem.Lett., 17, 2007
2OHQ
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BU of 2ohq by Molmil
X-ray crystal structure of beta secretase complexed with compound 4
分子名称: 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
著者Patel, S.
登録日2007-01-10
公開日2007-03-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
2OHT
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BU of 2oht by Molmil
X-ray crystal structure of beta secretase complexed with compound 7
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
著者Patel, S.
登録日2007-01-10
公開日2007-03-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
5MB7
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BU of 5mb7 by Molmil
Cocktail experiment B: fragments 224 and 236 at 50mM concentration
分子名称: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, Endothiapepsin, GLYCEROL
著者Radeva, N, Koester, H, Heine, A, Klebe, G.
登録日2016-11-07
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献Comparison of cocktail versus single soaking experiments
To Be Published
5MB0
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BU of 5mb0 by Molmil
Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin
分子名称: 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-11-07
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.149 Å)
主引用文献Comparison of cocktail versus single soaking experimets
To Be Published
5OG7
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BU of 5og7 by Molmil
Endothiapepsin in complex with hydrazide fragment
分子名称: 3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide, DIMETHYL SULFOXIDE, Endothiapepsin
著者Metz, A, Klauser, P.C, Heine, A, Klebe, G.
登録日2017-07-12
公開日2018-08-08
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.823 Å)
主引用文献Endothiapepsin in complex with hydrazide fragment
To Be Published
5OJE
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BU of 5oje by Molmil
Endothiapepsin with Ligand VSK-B24
分子名称: (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Gierse, R.M, Magari, F, Groves, M.R, Heine, A, Klebe, G, Hirsch, A.
登録日2017-07-21
公開日2018-09-12
最終更新日2018-11-21
実験手法X-RAY DIFFRACTION (1.579 Å)
主引用文献Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin.
ChemMedChem, 13, 2018
3NSH
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BU of 3nsh by Molmil
BACE-1 in complex with ELN475957
分子名称: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
著者Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N.
登録日2010-07-01
公開日2010-09-22
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region.
Bioorg.Med.Chem.Lett., 20, 2010
2P8H
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BU of 2p8h by Molmil
Crystal structure of human beta secretase complexed with inhibitor
分子名称: Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE
著者Munshi, S.
登録日2007-03-22
公開日2007-08-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1.
Chemmedchem, 2, 2007
3O9L
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BU of 3o9l by Molmil
Design and optimisation of new piperidines as renin inhibitors
分子名称: (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Corminboeuf, O, Bezencon, O, Grisostomi, C, Remen, L, Richard-Bildstein, S, Bur, D, Prade, L, Hess, P, Strickner, P, Treiber, A.
登録日2010-08-04
公開日2011-03-02
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design and optimization of new piperidines as renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3OAD
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BU of 3oad by Molmil
Design and optimization of new piperidines as renin inhibitors
分子名称: (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Prade, L.
登録日2010-08-05
公開日2010-11-03
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Design and optimization of new piperidines as renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5OYX
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BU of 5oyx by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 8
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.654 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZ7
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BU of 5oz7 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 18
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.608 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OYU
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BU of 5oyu by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 5
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZ3
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BU of 5oz3 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 14
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.754 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZC
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BU of 5ozc by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 23
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.709 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

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