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6EQM
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BU of 6eqm by Molmil
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:2024-05-01
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease.
EMBO Mol Med, 10, 2018
4LAP
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BU of 4lap by Molmil
Endothiapepsin in complex with thiophen-based inhibitor SAP114
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
Authors:Park, A, Heine, A, Klebe, G.
Deposit date:2013-06-20
Release date:2014-12-24
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Endothiapepsin in Complex with Thiophen based Inhibitors
To be Published
6FGY
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BU of 6fgy by Molmil
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
7RY7
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BU of 7ry7 by Molmil
Structure of Plasmepsin X (PM10, PMX) from Plasmodium falciparum 3D7
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasmepsin X
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2021-08-24
Release date:2022-02-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structures of plasmepsin X from Plasmodium falciparum reveal a novel inactivation mechanism of the zymogen and molecular basis for binding of inhibitors in mature enzyme.
Protein Sci., 31, 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
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
2ANL
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BU of 2anl by Molmil
X-ray crystal structure of the aspartic protease plasmepsin 4 from the malarial parasite plasmodium malariae bound to an allophenylnorstatine based inhibitor
Descriptor: (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide, plasmepsin IV
Authors:Clemente, J.C, Govindasamy, L, Madabushi, A, Fisher, S.Z, Moose, R.E, Yowell, C.A, Hidaka, K, Kimura, T, Hayashi, Y, Kiso, Y, Agbandje-McKenna, M, Dame, J.B, Dunn, B.M, McKenna, R.
Deposit date:2005-08-11
Release date:2006-04-04
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor.
Acta Crystallogr.,Sect.D, 62, 2006
2APR
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BU of 2apr by Molmil
STRUCTURE AND REFINEMENT AT 1.8 ANGSTROMS RESOLUTION OF THE ASPARTIC PROTEINASE FROM RHIZOPUS CHINENSIS
Descriptor: CALCIUM ION, RHIZOPUSPEPSIN
Authors:Suguna, K, Davies, D.R.
Deposit date:1987-03-19
Release date:1987-07-16
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure and refinement at 1.8 A resolution of the aspartic proteinase from Rhizopus chinensis.
J.Mol.Biol., 196, 1987
6ZZ2
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BU of 6zz2 by Molmil
Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
Authors:Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H.
Deposit date:2020-08-03
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.14885437 Å)
Cite:Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
To Be Published
7ADG
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BU of 7adg by Molmil
Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin
Descriptor: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H.
Deposit date:2020-09-14
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.0794636 Å)
Cite:Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
1QRP
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BU of 1qrp by Molmil
Human pepsin 3A in complex with a phosphonate inhibitor IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME
Descriptor: PEPSIN 3A, methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate
Authors:Fujinaga, M, Cherney, M.M, Tarasova, N.I, Bartlett, P.A, Hanson, J.E, James, M.N.G.
Deposit date:1999-06-15
Release date:1999-06-18
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structural study of the complex between human pepsin and a phosphorus-containing peptidic -transition-state analog.
Acta Crystallogr.,Sect.D, 56, 2000
1QS8
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BU of 1qs8 by Molmil
Crystal structure of the P. vivax aspartic proteinase plasmepsin complexed with the inhibitor pepstatin A
Descriptor: ACETATE ION, PEPSTATIN A, PLASMEPSIN
Authors:Khazanovich Bernstein, N, Cherney, M.M, Yowell, C.A, Dame, J.B, James, M.N.G.
Deposit date:1999-06-25
Release date:1999-07-07
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural insights into the activation of P. vivax plasmepsin.
J.Mol.Biol., 329, 2003
3L38
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BU of 3l38 by Molmil
Bace1 in complex with the aminopyridine Compound 44
Descriptor: 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3KMY
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BU of 3kmy by Molmil
Structure of BACE bound to SCH12472
Descriptor: 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine, Beta-secretase 1
Authors:Strickland, C, Wang, Y.
Deposit date:2009-11-11
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
3L5B
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BU of 3l5b by Molmil
Structure of BACE Bound to SCH713601
Descriptor: (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
8TYH
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BU of 8tyh by Molmil
Plasmodium vivax PMX
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-tungstotellurate(VI), Aspartyl protease, ...
Authors:Hodder, A.N, Scally, S.W, Cowman, A.F.
Deposit date:2023-08-25
Release date:2024-08-28
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Plasmodium vivax PMX
To Be Published
9FVO
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BU of 9fvo by Molmil
The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin
Descriptor: 1,2-ETHANEDIOL, ACETIC ACID, Endothiapepsin, ...
Authors:Falke, S, Senst, J.M, Guenther, S, Meents, A.
Deposit date:2024-06-27
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin
To Be Published
9G34
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BU of 9g34 by Molmil
The HIV protease inhibitor darunavir binding to the active site of Cryphonectria parasitica endothiapepsin
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
Authors:Falke, S, Senst, J.M, Guenther, S, Meents, A.
Deposit date:2024-07-11
Release date:2024-07-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The HIV protease inhibitor darunavir binding to the active site of Cryphonectria parasitica endothiapepsin
To Be Published
9G35
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BU of 9g35 by Molmil
The HIV protease inhibitor lopinavir binding to the active site of Cryphonectria parasitica endothiapepsin
Descriptor: 1,2-ETHANEDIOL, Endothiapepsin, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ...
Authors:Falke, S, Senst, J.M, Guenther, S, Meents, A.
Deposit date:2024-07-11
Release date:2024-07-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The HIV protease inhibitor lopinavir binding to the active site of Cryphonectria parasitica endothiapepsin
To Be Published
4D85
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BU of 4d85 by Molmil
Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151
Descriptor: (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, IODIDE ION
Authors:Rondeau, J.M, Bourgier, E.
Deposit date:2012-01-10
Release date:2012-11-21
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
4D88
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BU of 4d88 by Molmil
Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490
Descriptor: (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1
Authors:Rondeau, J.M, Bourgier, E.
Deposit date:2012-01-10
Release date:2012-11-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
4D83
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Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment
Descriptor: (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1
Authors:Rondeau, J.M, Bourgier, E.
Deposit date:2012-01-10
Release date:2012-11-21
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
4CKU
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BU of 4cku by Molmil
Three dimensional structure of plasmepsin II in complex with hydroxyethylamine-based inhibitor
Descriptor: 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide, PLASMEPSIN-2
Authors:Tars, K, Leitans, J, Jaudzems, K.
Deposit date:2014-01-08
Release date:2014-06-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Plasmepsin Inhibitory Activity and Structure-Guided Optimization of a Potent Hydroxyethylamine-Based Antimalarial Hit.
Acs Med.Chem.Lett., 5, 2014
7TBC
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BU of 7tbc by Molmil
Crystal structure of Plasmepsin X from Plasmodium falciparum in complex with WM382
Descriptor: (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Christensen, J.B, Hodder, A.N, Scally, S.W, Cowman, A.F.
Deposit date:2021-12-21
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Structure, 30, 2022
7TBE
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BU of 7tbe by Molmil
Crystal structure of Plasmepsin X from Plasmodium vivax in complex with WM4
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide, Plasmepsin X, ...
Authors:Hodder, A.N, Christensen, J.B, Scally, S.W, Cowman, A.F.
Deposit date:2021-12-21
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Structure, 30, 2022

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数据于2024-09-18公开中

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