3S2O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s2o by Molmil](/molmil-images/mine/3s2o) | Fragment based discovery and optimisation of bace-1 inhibitors | 分子名称: | (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, Beta-secretase 1, IODIDE ION | 著者 | Madden, J, Godemann, R, Smith, M.A, Hallett, D, Barker, J, Kraemer, J. | 登録日 | 2011-05-17 | 公開日 | 2011-06-01 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Fragment-based discovery and optimization of BACE1 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3RVI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rvi by Molmil](/molmil-images/mine/3rvi) | |
3RU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ru1 by Molmil](/molmil-images/mine/3ru1) | |
3RTN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rtn by Molmil](/molmil-images/mine/3rtn) | |
3RTM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rtm by Molmil](/molmil-images/mine/3rtm) | |
3RTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rth by Molmil](/molmil-images/mine/3rth) | |
3RSX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rsx by Molmil](/molmil-images/mine/3rsx) | |
3RSV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rsv by Molmil](/molmil-images/mine/3rsv) | |
3R2F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r2f by Molmil](/molmil-images/mine/3r2f) | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | 分子名称: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | 著者 | Muckelbauer, J.K. | 登録日 | 2011-03-14 | 公開日 | 2011-08-31 | 最終更新日 | 2019-07-17 | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | 主引用文献 | Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE). Bioorg.Med.Chem.Lett., 21, 2011
|
|
3R1G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r1g by Molmil](/molmil-images/mine/3r1g) | Structure Basis of Allosteric Inhibition of BACE1 by an Exosite-Binding Antibody | 分子名称: | Beta-secretase 1, FAB of YW412.8.31 antibody heavy chain, FAB of YW412.8.31 antibody light chain | 著者 | Wang, W, Rouge, L, Wu, P, Chiu, C, Chen, Y, Wu, Y, Watts, R.J. | 登録日 | 2011-03-10 | 公開日 | 2011-06-08 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | A Therapeutic Antibody Targeting BACE1 Inhibits Amyloid-{beta} Production in Vivo. Sci Transl Med, 3, 2011
|
|
3QVI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qvi by Molmil](/molmil-images/mine/3qvi) | Crystal structure of KNI-10395 bound histo-aspartic protease (HAP) from Plasmodium falciparum | 分子名称: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ... | 著者 | Bhaumik, P, Gustchina, A, Wlodawer, A. | 登録日 | 2011-02-25 | 公開日 | 2011-10-12 | 最終更新日 | 2013-09-04 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum. Biochemistry, 50, 2011
|
|
3QVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qvc by Molmil](/molmil-images/mine/3qvc) | |
3QS1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qs1 by Molmil](/molmil-images/mine/3qs1) | Crystal structure of KNI-10006 complex of Plasmepsin I (PMI) from Plasmodium falciparum | 分子名称: | (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Plasmepsin-1 | 著者 | Bhaumik, P, Gustchina, A, Wlodawer, A. | 登録日 | 2011-02-19 | 公開日 | 2011-05-11 | 最終更新日 | 2012-12-12 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum. J.Struct.Biol., 175, 2011
|
|
3QRV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qrv by Molmil](/molmil-images/mine/3qrv) | |
3QI1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qi1 by Molmil](/molmil-images/mine/3qi1) | |
3QBH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qbh by Molmil](/molmil-images/mine/3qbh) | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | 分子名称: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | 著者 | Rondeau, J.M. | 登録日 | 2011-01-13 | 公開日 | 2011-03-23 | 最終更新日 | 2017-10-11 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3Q70
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q70 by Molmil](/molmil-images/mine/3q70) | |
3Q6Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q6y by Molmil](/molmil-images/mine/3q6y) | Endothiapepsin in complex with a pyrrolidine based inhibitor | 分子名称: | (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate), DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2011-01-04 | 公開日 | 2012-01-04 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.351 Å) | 主引用文献 | Endothiapepsin in complex with a pyrrolidine based inhibitor To be Published
|
|
3Q5H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q5h by Molmil](/molmil-images/mine/3q5h) | Clinically Useful Alkyl Amine Renin Inhibitors | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | 著者 | Wu, Z, McKeever, B.M. | 登録日 | 2010-12-28 | 公開日 | 2011-11-30 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
|
|
3Q4B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q4b by Molmil](/molmil-images/mine/3q4b) | Clinically Useful Alkyl Amine Renin Inhibitors | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | 著者 | Wu, Z, McKeever, B.M. | 登録日 | 2010-12-23 | 公開日 | 2011-11-30 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
|
|
3Q3T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q3t by Molmil](/molmil-images/mine/3q3t) | Alkyl Amine Renin Inhibitors: Filling S1 from S3 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Wu, Z, McKeever, B. | 登録日 | 2010-12-22 | 公開日 | 2011-08-03 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Biphenyl/diphenyl ether renin inhibitors: Filling the S1 pocket of renin via the S3 pocket. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3PWW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pww by Molmil](/molmil-images/mine/3pww) | Endothiapepsin in complex with saquinavir | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-09 | 公開日 | 2011-12-14 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
|
|
3PVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pvk by Molmil](/molmil-images/mine/3pvk) | Secreted aspartic protease 2 in complex with benzamidine | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-07 | 公開日 | 2011-12-07 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
|
|
3PSY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3psy by Molmil](/molmil-images/mine/3psy) | Endothiapepsin in complex with an inhibitor based on the Gewald reaction | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-02 | 公開日 | 2011-12-07 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
3PSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3psg by Molmil](/molmil-images/mine/3psg) | |