5KOT
| Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 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, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2017-07-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor To be published
|
|
5HCO
| Endothiapepsin in complex with hydrazide | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-01-04 | Release date: | 2017-01-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
1LYA
| CRYSTAL STRUCTURES OF NATIVE AND INHIBITED FORMS OF HUMAN CATHEPSIN D: IMPLICATIONS FOR LYSOSOMAL TARGETING AND DRUG DESIGN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CATHEPSIN D, 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 | Authors: | Baldwin, E.T, Bhat, T.N, Gulnik, S, Erickson, J.W. | Deposit date: | 1993-04-22 | Release date: | 1994-01-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of native and inhibited forms of human cathepsin D: implications for lysosomal targeting and drug design. Proc.Natl.Acad.Sci.USA, 90, 1993
|
|
5HDX
| |
5HE4
| BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | Descriptor: | (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Orth, P. | Deposit date: | 2016-01-05 | Release date: | 2016-03-16 | Last modified: | 2016-04-27 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
|
|
5HU1
| BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | Descriptor: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
|
|
1MIQ
| Crystal structure of proplasmepsin from the human malarial pathogen Plasmodium vivax | Descriptor: | plasmepsin | Authors: | Bernstein, N.K, Cherney, M.M, Yowell, C.A, Dame, J.B, James, M.N. | Deposit date: | 2002-08-23 | Release date: | 2002-09-18 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insights into the activation of P. vivax plasmepsin. J.Mol.Biol., 329, 2003
|
|
5HE7
| BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | Descriptor: | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1 | Authors: | Orth, P. | Deposit date: | 2016-01-05 | Release date: | 2016-03-16 | Last modified: | 2016-04-27 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
|
|
5HDZ
| |
5HD0
| |
5HDU
| |
5HDV
| |
1LYW
| CATHEPSIN D AT PH 7.5 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CATHEPSIN D | Authors: | Lee, A.Y, Gulnik, S.V, Erickson, J.W. | Deposit date: | 1998-06-30 | Release date: | 1999-07-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformational switching in an aspartic proteinase. Nat.Struct.Biol., 5, 1998
|
|
1MPP
| X-RAY ANALYSES OF ASPARTIC PROTEINASES. V. STRUCTURE AND REFINEMENT AT 2.0 ANGSTROMS RESOLUTION OF THE ASPARTIC PROTEINASE FROM MUCOR PUSILLUS | Descriptor: | PEPSIN, SULFATE ION | Authors: | Newman, M, Watson, F, Roychowdhury, P, Jones, H, Badasso, M, Cleasby, A, Wood, S.P, Tickle, I.J, Blundell, T.L. | Deposit date: | 1992-02-19 | Release date: | 1993-10-31 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray analyses of aspartic proteinases. V. Structure and refinement at 2.0 A resolution of the aspartic proteinase from Mucor pusillus. J.Mol.Biol., 230, 1993
|
|
5HE5
| |
1ME6
| CRYSTAL STRUCTURE OF PLASMEPSIN II, AN ASPARTYL PROTEASE FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH A STATINE-BASED INHIBITOR | Descriptor: | 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER, Plasmepsin II | Authors: | Freire, E, Nezami, A.G, Amzel, L.M. | Deposit date: | 2002-08-08 | Release date: | 2004-01-20 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | CRYSTAL STRUCTURE OF PLASMEPSIN II, AN ASPARTYL PROTEASE FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH A STATINE-BASED INHIBITOR TO BE PUBLISHED
|
|
5HU0
| BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
|
|
5HCT
| Endothiapepsin in complex with biacylhydrazone | Descriptor: | 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-01-04 | Release date: | 2016-07-20 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry. Angew.Chem.Int.Ed.Engl., 55, 2016
|
|
5HTZ
| BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | Descriptor: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
|
|
5LWR
| Endothiapepsin in complex with a derivative of fragment 177 | Descriptor: | 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, ... | Authors: | Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-19 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.249 Å) | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5LWS
| Endothiapepsin in complex with fragment 177 and a derivative thereof | Descriptor: | 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, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-19 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5ISK
| |
5I3V
| Crystal structure of BACE1 in complex with aminoquinoline compound 1 | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|
5LWU
| Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-19 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.109 Å) | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5I3X
| Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|