5NFG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nfg by Molmil](/molmil-images/mine/5nfg) | Structure of recombinant cardosin B from Cynara cardunculus | 分子名称: | Procardosin-B,Procardosin-B, alpha-D-mannopyranose-(1-2)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | 著者 | Pereira, P.J.B, Figueiredo, A.C, Manso, J.A, Almeida, C.M, Simoes, I. | 登録日 | 2017-03-14 | 公開日 | 2017-10-11 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.375 Å) | 主引用文献 | Functional and structural characterization of synthetic cardosin B-derived rennet. Appl. Microbiol. Biotechnol., 101, 2017
|
|
5N7Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n7q by Molmil](/molmil-images/mine/5n7q) | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, PEPSTATIN A, ... | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | 登録日 | 2017-02-21 | 公開日 | 2017-12-27 | 最終更新日 | 2018-06-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
|
|
5N7N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n7n by Molmil](/molmil-images/mine/5n7n) | CRYSTAL STRUCTURE OF CATHEPSIN D ZYMOGEN FROM THE TICK IXODES RICINUS (IRCD1) | 分子名称: | AMMONIUM ION, Putative cathepsin d, SULFATE ION | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | 登録日 | 2017-02-21 | 公開日 | 2017-12-27 | 最終更新日 | 2018-03-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
|
|
5N71
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n71 by Molmil](/molmil-images/mine/5n71) | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) | 分子名称: | DI(HYDROXYETHYL)ETHER, Putative cathepsin d, SULFATE ION | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | 登録日 | 2017-02-17 | 公開日 | 2017-12-27 | 最終更新日 | 2018-03-28 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
|
|
5N70
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n70 by Molmil](/molmil-images/mine/5n70) | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE N-TERMINAL OCTAPEPTIDE OF THE PROPEPTID | 分子名称: | ALA-PHE-ARG-ILE-PRO-LEU-THR-ARG, Putative cathepsin d | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | 登録日 | 2017-02-17 | 公開日 | 2017-12-27 | 最終更新日 | 2018-03-28 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
|
|
5MXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mxd by Molmil](/molmil-images/mine/5mxd) | BACE-1 IN COMPLEX WITH LIGAND 32397778 | 分子名称: | Beta-secretase 1, CHLORIDE ION, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine | 著者 | Alexander, R. | 登録日 | 2017-01-23 | 公開日 | 2018-02-14 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | Human Beta Secretase 1 In Complex With Ligand 32397778 to be published
|
|
5MLG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mlg by Molmil](/molmil-images/mine/5mlg) | |
5MKT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mkt by Molmil](/molmil-images/mine/5mkt) | |
5MCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mcq by Molmil](/molmil-images/mine/5mcq) | 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
|
|
5MCO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mco by Molmil](/molmil-images/mine/5mco) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE | 分子名称: | BACE-1 EXOSITE PEPTIDE, Beta-secretase 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | 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 (2.49 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
|
|
5MBW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mbw by Molmil](/molmil-images/mine/5mbw) | |
5MB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mb7 by Molmil](/molmil-images/mine/5mb7) | |
5MB6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mb6 by Molmil](/molmil-images/mine/5mb6) | |
5MB5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mb5 by Molmil](/molmil-images/mine/5mb5) | |
5MB3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mb3 by Molmil](/molmil-images/mine/5mb3) | |
5MB0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mb0 by Molmil](/molmil-images/mine/5mb0) | 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
|
|
5LWU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lwu by Molmil](/molmil-images/mine/5lwu) | Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177 | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2016-09-19 | 公開日 | 2017-08-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.109 Å) | 主引用文献 | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5LWT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lwt by Molmil](/molmil-images/mine/5lwt) | Endothiapepsin in complex with a methoxylated derivative of fragment 177 | 分子名称: | 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2016-09-19 | 公開日 | 2017-08-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.069 Å) | 主引用文献 | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5LWS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lws by Molmil](/molmil-images/mine/5lws) | Endothiapepsin in complex with fragment 177 and a derivative thereof | 分子名称: | 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ... | 著者 | Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2016-09-19 | 公開日 | 2017-08-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5LWR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lwr by Molmil](/molmil-images/mine/5lwr) | Endothiapepsin in complex with a derivative of fragment 177 | 分子名称: | 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ... | 著者 | Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2016-09-19 | 公開日 | 2017-08-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.249 Å) | 主引用文献 | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5KR8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kr8 by Molmil](/molmil-images/mine/5kr8) | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | 登録日 | 2016-07-07 | 公開日 | 2016-09-07 | 最終更新日 | 2016-10-05 | 実験手法 | X-RAY DIFFRACTION (2.118 Å) | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
|
|
5KQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kqf by Molmil](/molmil-images/mine/5kqf) | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | 登録日 | 2016-07-06 | 公開日 | 2016-09-07 | 最終更新日 | 2016-10-05 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
|
|
5KOT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kot by Molmil](/molmil-images/mine/5kot) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | 分子名称: | 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | 登録日 | 2016-07-01 | 公開日 | 2017-07-05 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor To be published
|
|
5KOS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kos by Molmil](/molmil-images/mine/5kos) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | 登録日 | 2016-07-01 | 公開日 | 2016-11-16 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor. Acs Med.Chem.Lett., 7, 2016
|
|
5KOQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5koq by Molmil](/molmil-images/mine/5koq) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | 登録日 | 2016-07-01 | 公開日 | 2016-11-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
|
|