5YIC
| Crystal Structure of KNI-10333 bound Plasmepsin II (PMII) from Plasmodium falciparum | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ... | Authors: | Mishra, V, Rathore, I, Bhaumik, P. | Deposit date: | 2017-10-03 | Release date: | 2018-07-11 | Last modified: | 2019-05-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights. Febs J., 285, 2018
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5YID
| Crystal Structure of KNI-10395 bound Plasmepsin II (PMII) from Plasmodium falciparum | Descriptor: | (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, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ... | Authors: | Mishra, V, Rathore, I, Bhaumik, P. | Deposit date: | 2017-10-04 | Release date: | 2018-07-11 | Last modified: | 2019-05-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights. Febs J., 285, 2018
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5YIB
| Crystal Structure of KNI-10743 bound Plasmepsin II (PMII) from Plasmodium falciparum | Descriptor: | (4R)-3-[(2S,3S)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ... | Authors: | Rathore, I, Mishra, V, Bhaumik, P. | Deposit date: | 2017-10-03 | Release date: | 2018-07-11 | Last modified: | 2019-05-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights. Febs J., 285, 2018
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5UX4
| Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine | Descriptor: | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sickmier, A. | Deposit date: | 2017-02-22 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D. Medchemcomm, 8, 2017
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6C4G
| Plasmepsin V from Plasmodium vivax bound to a transition state mimetic (WEHI-601) | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Czabotar, P.E, Hodder, A.N, Nguyen, W, Sleebs, B.E, Boddey, J.A, Cowman, A.F. | Deposit date: | 2018-01-11 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2position of PEXEL peptidomimetics. Eur J Med Chem, 154, 2018
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6FGY
| Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | Authors: | Rondeau, J.-M, Bourgier, E. | Deposit date: | 2018-01-11 | Release date: | 2018-06-06 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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5YGY
| Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61, 2018
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6EJ2
| BACE1 compound 28 | Descriptor: | Beta-secretase 1, compound 28 | Authors: | Johansson, P. | Deposit date: | 2017-09-20 | Release date: | 2018-04-18 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J. Med. Chem., 61, 2018
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6EJ3
| BACE1 compound 23 | Descriptor: | (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine, Beta-secretase 1 | Authors: | Johansson, P. | Deposit date: | 2017-09-20 | Release date: | 2018-04-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J. Med. Chem., 61, 2018
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6C2I
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5MXD
| BACE-1 IN COMPLEX WITH LIGAND 32397778 | Descriptor: | Beta-secretase 1, CHLORIDE ION, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine | Authors: | Alexander, R. | Deposit date: | 2017-01-23 | Release date: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Human Beta Secretase 1 In Complex With Ligand 32397778 to be published
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5MB5
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5MB6
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5N71
| CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) | Descriptor: | DI(HYDROXYETHYL)ETHER, Putative cathepsin d, SULFATE ION | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-17 | Release date: | 2017-12-27 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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5N7Q
| CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, PEPSTATIN A, ... | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-21 | Release date: | 2017-12-27 | Last modified: | 2018-06-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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5N70
| CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE N-TERMINAL OCTAPEPTIDE OF THE PROPEPTID | Descriptor: | ALA-PHE-ARG-ILE-PRO-LEU-THR-ARG, Putative cathepsin d | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-17 | Release date: | 2017-12-27 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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5N7N
| CRYSTAL STRUCTURE OF CATHEPSIN D ZYMOGEN FROM THE TICK IXODES RICINUS (IRCD1) | Descriptor: | AMMONIUM ION, Putative cathepsin d, SULFATE ION | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-21 | Release date: | 2017-12-27 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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5MB7
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5MLG
| Crystal structure of rat prorenin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Yan, Y, Read, R. | Deposit date: | 2016-12-06 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of rat prorenin To Be Published
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5MB3
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5MKT
| Crystal structure of mouse prorenin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin-1 | Authors: | Yan, Y, Read, R. | Deposit date: | 2016-12-05 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of mouse prorenin To Be Published
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5MB0
| Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin | Descriptor: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-11-07 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.149 Å) | Cite: | Comparison of cocktail versus single soaking experimets To Be Published
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6BFX
| BACE crystal structure with hydroxy pyrrolidine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide | Authors: | Timm, D.E. | Deposit date: | 2017-10-27 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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6BFE
| BACE crystal structure with hydroxy pyrrolidine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Authors: | Timm, D.E. | Deposit date: | 2017-10-26 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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6BFD
| BACE crystal structure with hydroxy pyrrolidine inhibitor | Descriptor: | 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide, Beta-secretase 1, GLYCEROL | Authors: | Timm, D.E. | Deposit date: | 2017-10-26 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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