4Y57
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y57 by Molmil](/molmil-images/mine/4y57) | |
4Y5G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y5g by Molmil](/molmil-images/mine/4y5g) | |
4YD4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd4 by Molmil](/molmil-images/mine/4yd4) | |
4ZSM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zsm by Molmil](/molmil-images/mine/4zsm) | BACE crystal structure with bicyclic aminothiazine fragment | 分子名称: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | 著者 | Timm, D.E. | 登録日 | 2015-05-13 | 公開日 | 2015-06-10 | 最終更新日 | 2015-06-17 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg.Med.Chem., 23, 2015
|
|
5APR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5apr by Molmil](/molmil-images/mine/5apr) | |
5QBC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbc by Molmil](/molmil-images/mine/5qbc) | |
5QBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbl by Molmil](/molmil-images/mine/5qbl) | Crystal structure of Endothiapepsin-NAT17-347147 complex | 分子名称: | (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Huschmann, F. | 登録日 | 2017-08-04 | 公開日 | 2020-04-22 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.619 Å) | 主引用文献 | Crystal structure of Endothiapepsin To be published
|
|
5QCS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qcs by Molmil](/molmil-images/mine/5qcs) | Crystal structure of BACE complex with BMC024 | 分子名称: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QDC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qdc by Molmil](/molmil-images/mine/5qdc) | Crystal structure of BACE complex with BMC019 hydrolyzed | 分子名称: | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide, Beta-secretase 1, GLYCEROL | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QBB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbb by Molmil](/molmil-images/mine/5qbb) | |
5QBJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbj by Molmil](/molmil-images/mine/5qbj) | |
5QBR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbr by Molmil](/molmil-images/mine/5qbr) | Crystal structure of Endothiapepsin | 分子名称: | (3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Huschmann, F. | 登録日 | 2017-08-04 | 公開日 | 2020-04-22 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.418 Å) | 主引用文献 | Crystal structure of Endothiapepsin To be published
|
|
5QD2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qd2 by Molmil](/molmil-images/mine/5qd2) | Crystal structure of BACE complex with BMC017 | 分子名称: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[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, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QCW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qcw by Molmil](/molmil-images/mine/5qcw) | Crystal structure of BACE complex with BMC021 | 分子名称: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QDA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qda by Molmil](/molmil-images/mine/5qda) | Crystal structure of BACE complex with BMC013 | 分子名称: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QB8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qb8 by Molmil](/molmil-images/mine/5qb8) | Crystal structure of Endothiapepsin-FRG080 complex | 分子名称: | (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol, ACETATE ION, Endothiapepsin, ... | 著者 | Huschmann, F. | 登録日 | 2017-08-04 | 公開日 | 2020-04-22 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Crystal structure of Endothiapepsin To be published
|
|
5QBP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbp by Molmil](/molmil-images/mine/5qbp) | |
5QCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qcq by Molmil](/molmil-images/mine/5qcq) | Crystal structure of BACE complex with BMC025 | 分子名称: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QDD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qdd by Molmil](/molmil-images/mine/5qdd) | Crystal structure of BACE complex with BMC020 hydrolyzed | 分子名称: | (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide, Beta-secretase 1, GLYCEROL | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QCO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qco by Molmil](/molmil-images/mine/5qco) | Crystal structure of BACE complex with BMC016 | 分子名称: | (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-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, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qd7 by Molmil](/molmil-images/mine/5qd7) | Crystal structure of BACE complex with BMC014 | 分子名称: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[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, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qb7 by Molmil](/molmil-images/mine/5qb7) | |
5QBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbg by Molmil](/molmil-images/mine/5qbg) | |
5QBQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qbq by Molmil](/molmil-images/mine/5qbq) | Crystal structure of Endothiapepsin | 分子名称: | 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol, ACETATE ION, Endothiapepsin, ... | 著者 | Huschmann, F. | 登録日 | 2017-08-04 | 公開日 | 2020-04-22 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | 主引用文献 | Crystal structure of Endothiapepsin To be published
|
|
5QD3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qd3 by Molmil](/molmil-images/mine/5qd3) | Crystal structure of BACE complex with BMC010 | 分子名称: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|