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4Y3F
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BU of 4y3f by Molmil
Endothiapepsin in complex with fragment 78
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3W
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BU of 4y3w by Molmil
Endothiapepsin in complex with fragment 35
Descriptor: (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ...
Authors:Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3R
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BU of 4y3r by Molmil
Endothiapepsin in complex with fragment 306
Descriptor: 2-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Wang, X, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y44
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BU of 4y44 by Molmil
Endothiapepsin in complex with fragment 164
Descriptor: 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4YBF
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BU of 4ybf by Molmil
Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 1.25 A Resolution
Descriptor: Candidapepsin-2, DI(HYDROXYETHYL)ETHER
Authors:Dostal, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Brynda, J, Mareckova, L, Pichova, I.
Deposit date:2015-02-18
Release date:2016-01-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.
Acta Crystallogr.,Sect.D, 71, 2015
4Z22
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BU of 4z22 by Molmil
structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A
Descriptor: 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one, Plasmepsin-2
Authors:Recacha, R, Leitans, J, Tars, K, Jaudzems, K.
Deposit date:2015-03-28
Release date:2016-01-13
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV.
J.Med.Chem., 59, 2016
5BWY
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BU of 5bwy by Molmil
Structure of proplasmepsin II from Plasmodium falciparum, Space Group P43212
Descriptor: Plasmepsin-2
Authors:Recacha, R, Akopjana, I, Tars, K, Jaudzems, K.
Deposit date:2015-06-08
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.644 Å)
Cite:Crystal structure of Plasmodium falciparum proplasmepsin IV: the plasticity of proplasmepsins.
Acta Crystallogr F Struct Biol Commun, 72, 2016
4Y6M
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BU of 4y6m by Molmil
Structure of plasmepsin II from Plasmodium falciparum complexed with inhibitor PG418
Descriptor: GLYCEROL, Plasmepsin-2, ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
Authors:Recacha, R, Akopjana, I, Tars, K, Jaudzems, K.
Deposit date:2015-02-13
Release date:2015-12-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
4YA8
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BU of 4ya8 by Molmil
structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor PG394
Descriptor: GLYCEROL, N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide, Plasmepsin-2
Authors:Recacha, R, Leitans, J, Tars, K, Jaudzems, K.
Deposit date:2015-02-17
Release date:2015-12-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.301 Å)
Cite:Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
4RLD
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BU of 4rld by Molmil
Crystal structure of kkf mutant of bla G 2 protein
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aspartic protease Bla g 2, ZINC ION
Authors:Li, M, Gustchina, A, Pomes, A, Wlodawer, A.
Deposit date:2014-10-16
Release date:2015-10-21
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:to be determined
To be Published
5CLM
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BU of 5clm by Molmil
1,4-Oxazine BACE1 inhibitors
Descriptor: Beta-secretase 1, CHLORIDE ION, IODIDE ION, ...
Authors:Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H.
Deposit date:2015-07-16
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
3WZ6
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BU of 3wz6 by Molmil
Endothiapepsin in complex with Gewald reaction-derived inhibitor (5)
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Kuhnert, M, Steuber, H, Diederich, W.E.
Deposit date:2014-09-19
Release date:2015-08-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.404 Å)
Cite:Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
4ZPE
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BU of 4zpe by Molmil
BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Descriptor: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
3WZ8
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BU of 3wz8 by Molmil
Endothiapepsin in complex with Gewald reaction-derived inhibitor (8)
Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Kuhnert, M, Steuber, H, Diederich, W.E.
Deposit date:2014-09-19
Release date:2015-08-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
4ZPF
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BU of 4zpf by Molmil
BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Descriptor: 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPG
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BU of 4zpg by Molmil
BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Descriptor: (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
3WZ7
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BU of 3wz7 by Molmil
Endothiapepsin in complex with Gewald reaction-derived inhibitor (6)
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Authors:Kuhnert, M, Steuber, H, Diederich, W.E.
Deposit date:2014-09-19
Release date:2015-08-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
4TRY
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BU of 4try by Molmil
Structure of BACE1 complex with a HEA-type inhibitor
Descriptor: Beta-secretase 1, GLU-ILE-TIH-THC-NVA
Authors:Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
Deposit date:2014-06-18
Release date:2015-07-29
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure of BACE1 complex with an anti-HMC-type inhibitor
to be published
4ZL4
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BU of 4zl4 by Molmil
Plasmepsin V from Plasmodium vivax bound to a transition state mimetic (WEHI-842)
Descriptor: (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine, 1,2-ETHANEDIOL, Aspartic protease PM5, ...
Authors:Czabotar, P.E, Hodder, A.N, Smith, B.J, Sleebs, B.E, Gazdic, M, Boddey, J.A, Cowman, A.F.
Deposit date:2015-05-01
Release date:2015-07-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structural basis for plasmepsin V inhibition that blocks export of malaria proteins to human erythrocytes.
Nat.Struct.Mol.Biol., 22, 2015
4TRZ
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BU of 4trz by Molmil
Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor
Descriptor: 2-thiophenyl HEA-type inhibitor, Beta-secretase 1
Authors:Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
Deposit date:2014-06-18
Release date:2015-07-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors
Bioorg.Med.Chem., 23, 2015
4TRW
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BU of 4trw by Molmil
Structure of BACE1 complex with a syn-HEA-type inhibitor
Descriptor: Beta-secretase 1, L-alpha-glutamyl-L-isoleucyl-N-[(2R,3S)-1-{[(1S)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide
Authors:Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
Deposit date:2014-06-18
Release date:2015-07-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors
Bioorg.Med.Chem., 23, 2015
4ZSP
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BU of 4zsp by Molmil
BACE crystal structure with bicyclic aminothiazine inhibitor
Descriptor: Beta-secretase 1, GLYCEROL, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
4ZSM
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BU of 4zsm by Molmil
BACE crystal structure with bicyclic aminothiazine fragment
Descriptor: (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
4ZSQ
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BU of 4zsq by Molmil
BACE crystal structure with tricyclic aminothiazine inhibitor
Descriptor: Beta-secretase 1, GLYCEROL, N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
4ZSR
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BU of 4zsr by Molmil
BACE crystal structure with tricyclic aminothiazine inhibitor
Descriptor: Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015

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