6EQM
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CRYSTAL STRUCTURE OF HUMAN BACE-1 IN COMPLEX WITH CNP520
Descriptor:Beta-secretase 1, ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide
Authors:Rondeau, J.-M., Wirth, E.
Deposit date:2017-10-13
Release date:2018-09-19
Last modified:2018-09-26
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease.
EMBO Mol Med, 2018
5OJE
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ENDOTHIAPEPSIN WITH LIGAND VSK-B24
Descriptor:Endothiapepsin, (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide, DIMETHYL SULFOXIDE, ...
Authors:Gierse, R.M., Magari, F., Groves, M.R., Heine, A., Klebe, G., Hirsch, A.
Deposit date:2017-07-21
Release date:2018-09-12
Method:X-RAY DIFFRACTION (1.579 Å)
Cite:Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin.
ChemMedChem, 2018
5OG7
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ENDOTHIAPEPSIN IN COMPLEX WITH HYDRAZIDE FRAGMENT
Descriptor:Endothiapepsin, DIMETHYL SULFOXIDE, 3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide
Authors:Metz, A., Klauser, P.C., Heine, A., Klebe, G.
Deposit date:2017-07-12
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.823 Å)
Cite:Endothiapepsin in complex with hydrazide fragment
To Be Published
5YGX
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STRUCTURE OF BACE1 IN COMPLEX WITH N-(3-((4R,5R,6S)-2-AMINO-6-(1,1-DIFLUOROETHYL)-5-FLUORO-4-METHYL-5,6-DIHYDRO-4H-1,3-OXAZIN-4-YL)-4-FLUOROPHENYL)-5-(FLUOROMETHOXY)PYRAZINE-2-CARBOXAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Nakahara, K., Fuchino, K., Komano, K., Asada, N., Tadano, G., Hasegawa, T., Yamamoto, T., Sako, Y., Ogawa, M., Unemura, C., Hosono, M., Sakaguchi, G., Ando, S., Ohnishi, S., Kido, Y., Fukushima, T., Dhuyvetter, D., Borghys, H., Gijsen, H., Yamano, Y., Iso, Y., Kusakabe, K.
Deposit date:2017-09-27
Release date:2018-08-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization
J. Med. Chem., 61, 2018
6DHC
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X-RAY STRUCTURE OF BACE1 IN COMPLEX WITH A BICYCLIC ISOXAZOLINE CARBOXAMIDE AS THE P3 LIGAND
Descriptor:Beta-secretase 1, (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, GLYCEROL, ...
Authors:Mesecar, A.D., Lendy, E.K.
Deposit date:2018-05-19
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018
5YIA
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CRYSTAL STRUCTURE OF KNI-10343 BOUND PLASMEPSIN II (PMII) FROM PLASMODIUM FALCIPARUM
Descriptor:Plasmepsin II, (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)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, ...
Authors:Rathore, I., Mishra, V., Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights
FEBS J., 2018
5YIB
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CRYSTAL STRUCTURE OF KNI-10743 BOUND PLASMEPSIN II (PMII) FROM PLASMODIUM FALCIPARUM
Descriptor:Plasmepsin II, (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, GLYCEROL, ...
Authors:Rathore, I., Mishra, V., Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights
FEBS J., 2018
5YIC
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CRYSTAL STRUCTURE OF KNI-10333 BOUND PLASMEPSIN II (PMII) FROM PLASMODIUM FALCIPARUM
Descriptor:Plasmepsin II, (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, ...
Authors:Mishra, V., Rathore, I., Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights
FEBS J., 2018
5YID
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CRYSTAL STRUCTURE OF KNI-10395 BOUND PLASMEPSIN II (PMII) FROM PLASMODIUM FALCIPARUM
Descriptor:Plasmepsin II, (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, ...
Authors:Mishra, V., Rathore, I., Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights
FEBS J., 2018
5YIE
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CRYSTAL STRUCTURE OF KNI-10742 BOUND PLASMEPSIN II (PMII) FROM PLASMODIUM FALCIPARUM
Descriptor:Plasmepsin II, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)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, ...
Authors:Mishra, V., Rathore, I., Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights
FEBS J., 2018
5UX4
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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:Cathepsin D, N-ACETYL-D-GLUCOSAMINE, (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
Authors:Sickmier, A.
Deposit date:2017-02-22
Release date:2018-06-13
Last modified:2018-08-29
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
6C4G
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PLASMEPSIN V FROM PLASMODIUM VIVAX BOUND TO A TRANSITION STATE MIMETIC (WEHI-601)
Descriptor:Aspartic protease PM5, N-ACETYL-D-GLUCOSAMINE, benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate, ...
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
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
6FGY
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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
5YGY
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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, IODIDE ION, GLYCEROL, ...
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:2018-07-11
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
6EJ2
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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
6EJ3
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BACE1 COMPOUND 23
Descriptor:Beta-secretase 1, (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine
Authors:Johansson, P.
Deposit date:2017-09-20
Release date:2018-04-18
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
J. Med. Chem., 61, 2018
6C2I
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH : N-(3-((1R,5S,6R)-3-AMINO-5-METHYL-2-OXA-4-AZABICYCLO[4.1.0]HEPT-3-EN-5-YL)-4-FLUOROPHENYL)-5-METHOXYPYRAZINE-2-CARBOXAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2018-01-08
Release date:2018-02-21
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Diastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine beta-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation.
Bioorg. Med. Chem. Lett., 28, 2018
5MXD
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BACE-1 IN COMPLEX WITH LIGAND 32397778
Descriptor:Beta-secretase 1, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine, CHLORIDE ION
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
5MB5
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COCKTAIL EXPERIMENT C: FRAGMENTS 103 AND 171 IN COMPLEX WITH ENDOTHIAPEPSIN
Descriptor:Endothiapepsin, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Radeva, N., Heine, A., Klebe, G.
Deposit date:2016-11-07
Release date:2018-01-17
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Comparison of cocktails versus single soaking experiments
To Be Published
5MB6
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COCKTAIL EXPERIMENT D: FRAGMENTS 308 AND 333 AT 50MM CONCENTRATION
Descriptor:Endothiapepsin, GLYCEROL, SULFATE ION
Authors:Radeva, N., Koester, H., Heine, A., Klebe, G.
Deposit date:2016-11-07
Release date:2018-01-17
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Comparison of cocktail versus single soaking experiments
To Be Published
5N70
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CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE N-TERMINAL OCTAPEPTIDE OF THE PROPEPTID
Descriptor:Putative cathepsin d, ALA-PHE-ARG-ILE-PRO-LEU-THR-ARG
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
5N71
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CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1)
Descriptor:Putative cathepsin d, SULFATE ION, DI(HYDROXYETHYL)ETHER
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
5N7N
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CRYSTAL STRUCTURE OF CATHEPSIN D ZYMOGEN FROM THE TICK IXODES RICINUS (IRCD1)
Descriptor:Putative cathepsin d, SULFATE ION, AMMONIUM 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
5N7Q
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CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A
Descriptor:Putative cathepsin d, PEPSTATIN A, DI(HYDROXYETHYL)ETHER, ...
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
5MB0
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COCKTAIL EXPERIMENT A: FRAGMENTS 63, 267, AND 291 IN COMPLEX WITH ENDOTHIAPEPSIN
Descriptor:Endothiapepsin, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Radeva, N., Heine, A., Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Comparison of cocktail versus single soaking experimets
To Be Published
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