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6RSV
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BU of 6rsv by Molmil
Endothiapepsin in complex with 017
Descriptor: 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Magari, F, Heine, A, Klebe, G.
Deposit date:2019-05-22
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Endothiapepsin in complex with 017
To Be Published
1FKN
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BU of 1fkn by Molmil
Structure of Beta-Secretase Complexed with Inhibitor
Descriptor: MEMAPSIN 2, inhibitor
Authors:Hong, L, Koelsch, G, Lin, X, Wu, S, Terzyan, S, Ghosh, A, Zhang, X.C, Tang, J.
Deposit date:2000-08-09
Release date:2000-10-09
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the protease domain of memapsin 2 (beta-secretase) complexed with inhibitor.
Science, 290, 2000
1FLH
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BU of 1flh by Molmil
CRYSTAL STRUCTURE OF HUMAN UROPEPSIN AT 2.45 A RESOLUTION
Descriptor: UROPEPSIN
Authors:Canduri, F, Teodoro, L.G.V.L, Fadel, V, Lorenzi, C.C.B, Hial, V, Gomes, R.A.S, Neto, J.R, De Azevedo Jr, W.F.
Deposit date:2000-08-14
Release date:2001-10-31
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure of human uropepsin at 2.45 A resolution.
Acta Crystallogr.,Sect.D, 57, 2001
6R5H
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BU of 6r5h by Molmil
Major aspartyl peptidase 1 from C. neoformans
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ...
Authors:Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J.
Deposit date:2019-03-25
Release date:2021-04-07
Last modified:2021-06-09
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
3C9X
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BU of 3c9x by Molmil
Crystal structure of Trichoderma reesei aspartic proteinase
Descriptor: GLYCEROL, Trichoderma reesei Aspartic protease
Authors:Nascimento, A.S, Krauchenco, S, Golubev, A.M, Gustchina, A, Wlodawer, A, Polikarpov, I.
Deposit date:2008-02-19
Release date:2008-08-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Statistical coupling analysis of aspartic proteinases based on crystal structures of the Trichoderma reesei enzyme and its complex with pepstatin A.
J.Mol.Biol., 382, 2008
6R61
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BU of 6r61 by Molmil
Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258
Descriptor: (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J.
Deposit date:2019-03-26
Release date:2021-04-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258
To Be Published
6R6A
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BU of 6r6a by Molmil
Major aspartyl peptidase 1 from C. neoformans
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ...
Authors:Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J.
Deposit date:2019-03-26
Release date:2021-04-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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
6XCT
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BU of 6xct by Molmil
Porcine pepsin in complex with amprenavir
Descriptor: Pepsin A, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:Vuksanovic, N, Silvaggi, N.R.
Deposit date:2020-06-09
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Porcine pepsin in complex with amprenavir
To Be Published
6XCZ
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Porcine pepsin in complex with saquinavir
Descriptor: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Pepsin A
Authors:Vuksanovic, N, Silvaggi, N.R.
Deposit date:2020-06-09
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Porcine pepsin in complex with saquinavir
To Be Published
6XCY
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Porcine pepsin in complex with ritonavir
Descriptor: Pepsin A, RITONAVIR
Authors:Vuksanovic, N, Silvaggi, N.R.
Deposit date:2020-06-09
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Porcine pepsin in complex with ritonavir
To Be Published
6XD2
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BU of 6xd2 by Molmil
Porcine pepsin in complex with darunavir
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Pepsin A
Authors:Vuksanovic, N, Silvaggi, N.R.
Deposit date:2020-06-09
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Porcine pepsin in complex with darunavir
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
6SCV
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BU of 6scv by Molmil
Endothiapepsin in complex with ligand 69
Descriptor: Endothiapepsin, GLYCEROL, [(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
Authors:Magari, F, Heine, A, Klebe, G.
Deposit date:2019-07-25
Release date:2020-08-26
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Endothiapepsin in complex with ligand 69
To Be Published
6UJ0
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BU of 6uj0 by Molmil
Unbound BACE2 mutant structure
Descriptor: Beta-secretase 2, unidentified polypeptide
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-10-01
Release date:2020-10-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
4ER1
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BU of 4er1 by Molmil
THE ACTIVE SITE OF ASPARTIC PROTEINASES
Descriptor: ENDOTHIAPEPSIN, N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide
Authors:Quail, J.W, Cooper, J.B, Szelke, M, Blundell, T.L.
Deposit date:1990-10-14
Release date:1991-01-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:The active site of aspartic proteinases
FEBS Lett., 174, 1984
2QMD
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BU of 2qmd by Molmil
Structure of BACE Bound to SCH722924
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Authors:Strickland, C.O, Iserloh, U.
Deposit date:2007-07-16
Release date:2008-03-11
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2QZX
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BU of 2qzx by Molmil
Secreted aspartic proteinase (Sap) 5 from Candida albicans
Descriptor: Candidapepsin-5, Pepstatin
Authors:Lee, J.H, Ruge, E, Borelli, C, Maskos, K, Huber, R.
Deposit date:2007-08-17
Release date:2008-07-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:X-ray structures of Sap1 and Sap5: Structural comparison of the secreted aspartic proteinases from Candida albicans.
Proteins, 72, 2008
2QMG
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BU of 2qmg by Molmil
Structure of BACE Bound to SCH745966
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
Authors:Strickland, C.O, Iserloh, U.
Deposit date:2007-07-16
Release date:2008-03-18
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
2QU2
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BU of 2qu2 by Molmil
BACE1 with Compound 1
Descriptor: Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
Authors:Chopra, R.
Deposit date:2007-08-03
Release date:2008-08-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QZK
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BU of 2qzk by Molmil
Crystal structure of human Beta Secretase complexed with I21
Descriptor: 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile, Beta-secretase 1
Authors:Munshi, S.
Deposit date:2007-08-16
Release date:2008-04-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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
4FGX
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BU of 4fgx by Molmil
Crystal structure of bace1 with novel inhibitor
Descriptor: Beta-secretase 1, DI(HYDROXYETHYL)ETHER, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, ...
Authors:Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C.
Deposit date:2012-06-05
Release date:2013-01-16
Last modified:2021-09-15
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
4WTU
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BU of 4wtu by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22
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, Beta-secretase 1, GLYCEROL, ...
Authors:Whittington, D.A, Long, A.M.
Deposit date:2014-10-30
Release date:2015-03-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Orally Available BACE1 Inhibitor That Affords Robust CNS A beta Reduction without Cardiovascular Liabilities.
Acs Med.Chem.Lett., 6, 2015
4FM7
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BU of 4fm7 by Molmil
Crystal Structure of BACE with Compound 14g
Descriptor: 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION
Authors:Vajdos, F.F, Varghese, A.H.
Deposit date:2012-06-15
Release date:2012-10-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012

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