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6DHC
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BU of 6dhc by Molmil
X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand
Descriptor: (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, Beta-secretase 1, GLYCEROL, ...
Authors:Mesecar, A.D, Lendy, E.K.
Deposit date:2018-05-19
Release date:2018-07-25
Last modified:2020-01-01
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
8DSR
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BU of 8dsr by Molmil
Structure of Plasmepsin X (PM10, PMX) from Plasmodium falciparum 3D7 in complex with UCB7362
Descriptor: (2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one, Plasmepsin X
Authors:Abendroth, J, Lorimer, D.D.
Deposit date:2022-07-22
Release date:2022-10-19
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery and Characterization of Potent, Efficacious, Orally Available Antimalarial Plasmepsin X Inhibitors and Preclinical Safety Assessment of UCB7362 .
J.Med.Chem., 65, 2022
8FXQ
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BU of 8fxq by Molmil
The Crystal Sturucture of Rhizopuspepsin with a bound modified peptide inhibitor generated by de novo drug design.
Descriptor: ALA-CYS-VAL-LYS, CYCLOHEXANE, Rhizopuspepsin, ...
Authors:Satyshur, K.A, Rich, D.H, Ripka, A.S.
Deposit date:2023-01-25
Release date:2023-02-08
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Aspartic protease inhibitors designed from computer-generated templates bind as predicted.
Org Lett, 3, 2001
6QBH
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BU of 6qbh by Molmil
Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33
Descriptor: (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Brynda, J, Houstecka, R, Majer, P, Mares, M.
Deposit date:2018-12-21
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
6QCB
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BU of 6qcb by Molmil
Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9
Descriptor: (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ...
Authors:Brynda, J, Houstecka, R, Majer, P, Mares, M.
Deposit date:2018-12-27
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
4OD9
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BU of 4od9 by Molmil
Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ...
Authors:Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B.
Deposit date:2014-01-10
Release date:2014-08-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
5KOQ
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BU of 5koq by Molmil
Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor
Descriptor: 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, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W.
Deposit date:2016-07-01
Release date:2016-11-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
4OC6
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BU of 4oc6 by Molmil
Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide, Cathepsin D heavy chain, ...
Authors:Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B.
Deposit date:2014-01-08
Release date:2014-08-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
5KOS
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BU of 5kos by Molmil
Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor
Descriptor: 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, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W.
Deposit date:2016-07-01
Release date:2016-11-16
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Acs Med.Chem.Lett., 7, 2016
1LYW
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BU of 1lyw by Molmil
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
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BU of 1mpp by Molmil
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
1ME6
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BU of 1me6 by Molmil
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
5DQ5
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BU of 5dq5 by Molmil
Endothiapepsin in complex with fragment 209
Descriptor: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2015-09-14
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
to be published
6KUC
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BU of 6kuc by Molmil
Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 2)
Descriptor: DI(HYDROXYETHYL)ETHER, GLYCEROL, HAP protein
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2019-08-31
Release date:2020-05-27
Last modified:2021-02-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway.
Febs J., 288, 2021
5DPZ
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BU of 5dpz by Molmil
Endothiapepsin in complex with fragment 31
Descriptor: 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G.
Deposit date:2015-09-14
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.328 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5DR7
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BU of 5dr7 by Molmil
Endothiapepsin in complex with fragment 311
Descriptor: (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ...
Authors:Heine, A, Schiebel, J, Klebe, G.
Deposit date:2015-09-15
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.234 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
6KUD
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BU of 6kud by Molmil
Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 3)
Descriptor: GLYCEROL, HAP protein
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2019-08-31
Release date:2020-05-27
Last modified:2021-02-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway.
Febs J., 288, 2021
6KUB
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BU of 6kub by Molmil
Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 1)
Descriptor: DI(HYDROXYETHYL)ETHER, GLYCEROL, HAP protein
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2019-08-31
Release date:2020-05-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway.
Febs J., 288, 2021
6OD6
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BU of 6od6 by Molmil
Structure of BACE-1 in complex with Ligand 13
Descriptor: Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Authors:Shaffer, P.L.
Deposit date:2019-03-26
Release date:2019-09-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
6PZ4
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BU of 6pz4 by Molmil
co-crystal structure of BACE with inhibitor AM-6494
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Huang, X.
Deposit date:2019-07-31
Release date:2019-10-23
Last modified:2020-03-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
6QBG
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BU of 6qbg by Molmil
Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14
Descriptor: (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Brynda, J, Houstecka, R, Majer, P, Mares, M.
Deposit date:2018-12-21
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
6NV9
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BU of 6nv9 by Molmil
BACE1 in complex with a macrocyclic inhibitor
Descriptor: (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-02-04
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
6NW3
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BU of 6nw3 by Molmil
BACE1 in complex with a macrocyclic inhibitor
Descriptor: Beta-secretase 1, N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, SULFATE ION
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-02-05
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.352 Å)
Cite:Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
6NV7
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BU of 6nv7 by Molmil
BACE1 in complex with a macrocyclic inhibitor
Descriptor: (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-02-04
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.132 Å)
Cite:Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
4FCO
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BU of 4fco by Molmil
Crystal structure of bace1 with its inhibitor
Descriptor: Beta-secretase 1, N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide, SULFATE ION, ...
Authors:Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C.
Deposit date:2012-05-25
Release date:2013-05-29
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
To be Published, 2012

222415

數據於2024-07-10公開中

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