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7QRC
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BU of 7qrc by Molmil
X-ray structure of Trypanosoma cruzi PEX14 in complex with a PEX5-PEX14 PPI inhibitor
Descriptor: GLYCEROL, Peroxin-14, ~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
Authors:Napolitano, V, Popowicz, G.M, Dawidowski, M, Dubin, G.
Deposit date:2022-01-10
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.
Eur.J.Med.Chem., 243, 2022
6ZFW
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BU of 6zfw by Molmil
X-ray structure of the soluble N-terminal domain of T. cruzi PEX-14
Descriptor: ACETATE ION, BETA-MERCAPTOETHANOL, GLYCEROL, ...
Authors:Softley, C.A, Ostertag, M.O, Sattler, M, Popowicz, G.P.
Deposit date:2020-06-18
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.
Chem.Commun.(Camb.), 56, 2020
6SPT
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BU of 6spt by Molmil
High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity
Descriptor: 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Napolitano, V, Dawidowski, M, Kalel, V.C, Fino, R, Emmanouilidis, L, Lenhart, D, Ostertag, M, Kaiser, M, Kolonko, M, Schilebs, W, Maser, P, Tetko, I, Hadian, K, Plettenburg, O, Erdmann, R, Sattler, M, Popowicz, G.M, Dubin, G.
Deposit date:2019-09-02
Release date:2020-01-01
Last modified:2020-02-05
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity.
J.Med.Chem., 63, 2020
6S9Y
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BU of 6s9y by Molmil
Crystal structure of the N-terminal domain of the wild type parasitic PEX14
Descriptor: DI(HYDROXYETHYL)ETHER, Peroxin 14
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2019-07-15
Release date:2020-08-26
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Crystallographic Fragment Screening of the parasitic PEX14
To Be Published
6S7M
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BU of 6s7m by Molmil
Structure of parasitic PEX14 in complex with a benzo[b]thiophene-7-carboxylic acid.
Descriptor: 1-benzothiophene-7-carboxylic acid, DI(HYDROXYETHYL)ETHER, Peroxin 14
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2019-07-05
Release date:2020-07-15
Method:X-RAY DIFFRACTION (1.75845969 Å)
Cite:Structure of parasitic PEX14 in complex with a benzo[b]thiophene-7-carboxylic acid.
To Be Published
6S6R
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BU of 6s6r by Molmil
First crystal structure of parasitic PEX14 in complex with a fragment molecule 1H-indole-7-carboxylic acid
Descriptor: 1~{H}-indole-7-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2019-07-03
Release date:2020-07-15
Method:X-RAY DIFFRACTION (1.580009 Å)
Cite:First crystal structure of parasitic PEX14 in complex with a fragment molecule 1H-indole-7-carboxylic acid
To Be Published
6RT2
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BU of 6rt2 by Molmil
Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules designed to investigate the water envelope
Descriptor: (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid, BETA-MERCAPTOETHANOL, Peroxin 14, ...
Authors:Napolitano, V, Ratkova, E.L, Dawidowski, M, Dubin, G, Fino, R, Popowicz, G, Sattler, M, Tetko, I.V.
Deposit date:2019-05-22
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
Chem.Commun.(Camb.), 56, 2020
5OML
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BU of 5oml by Molmil
Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules to investigate the water envelope
Descriptor: (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid, BETA-MERCAPTOETHANOL, Peroxin 14, ...
Authors:Ratkova, E.L, Dawidowski, M, Napolitano, V, Dubin, G, Fino, R, Popowicz, G, Sattler, M, Tetko, I.V.
Deposit date:2017-08-01
Release date:2019-03-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules to investigate the water envelope
To Be Published
5N8V
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BU of 5n8v by Molmil
Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases.
Descriptor: 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M.
Deposit date:2017-02-24
Release date:2017-03-15
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
5MMC
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BU of 5mmc by Molmil
Trypanosoma brucei Pex14 N-terminal domain
Descriptor: Peroxin 14
Authors:Emmanouilidis, L, Tripsianes, K, Sattler, M.
Deposit date:2016-12-09
Release date:2017-03-08
Last modified:2019-05-08
Method:SOLUTION NMR
Cite:Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
5L8A
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BU of 5l8a by Molmil
Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases.
Descriptor: 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, GLYCINE, ...
Authors:Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M.
Deposit date:2016-06-07
Release date:2017-03-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
5L87
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BU of 5l87 by Molmil
Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases.
Descriptor: 1,2-ETHANEDIOL, 5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, Peroxin 14
Authors:Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M.
Deposit date:2016-06-07
Release date:2017-03-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (0.87 Å)
Cite:Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
5AON
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BU of 5aon by Molmil
Crystal structure of the conserved N-terminal domain of Pex14 from Trypanosoma brucei
Descriptor: PEROXIN 14, SULFATE ION
Authors:Obita, T, Sugawara, Y, Mizuguchi, M, Watanabe, Y, Kawaguchi, K, Imanaka, T.
Deposit date:2015-09-11
Release date:2015-12-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.646 Å)
Cite:Characterization of the Interaction between Trypanosoma Brucei Pex5P and its Receptor Pex14P.
FEBS Lett., 590, 2016
4BXU
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BU of 4bxu by Molmil
Structure of Pex14 in complex with Pex5 LVxEF motif
Descriptor: PEROXISOMAL MEMBRANE PROTEIN PEX14, PEROXISOMAL TARGETING SIGNAL 1 RECEPTOR
Authors:Kooshapur, H, Meyer, H.N, Madl, T, Sattler, M.
Deposit date:2013-07-15
Release date:2013-11-27
Last modified:2014-01-15
Method:SOLUTION NMR
Cite:A Novel Pex14 Interacting Site of Human Pex5 is Critical for Matrix Protein Import Into Peroxisomes.
J.Biol.Chem., 289, 2014
3FF5
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BU of 3ff5 by Molmil
Crystal structure of the conserved N-terminal domain of the peroxisomal matrix-protein-import receptor, Pex14p
Descriptor: Peroxisomal biogenesis factor 14, decyl 2-trimethylazaniumylethyl phosphate
Authors:Su, J.-R, Takeda, K, Tamura, S, Fujiki, Y, Miki, K.
Deposit date:2008-12-01
Release date:2008-12-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the conserved N-terminal domain of the peroxisomal matrix protein import receptor, Pex14p
Proc.Natl.Acad.Sci.USA, 106, 2009
2W85
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BU of 2w85 by Molmil
Structure of Pex14 in complex with Pex19
Descriptor: PEROXIN-19, PEROXISOMAL MEMBRANE ANCHOR PROTEIN PEX14
Authors:Neufeld, C, Filipp, F.V, Simon, B, Neuhaus, A, Schueller, N, David, C, Kooshapur, H, Madl, T, Erdmann, R, Schliebs, W, Wilmanns, M, Sattler, M.
Deposit date:2009-01-09
Release date:2009-02-17
Last modified:2013-05-08
Method:SOLUTION NMR
Cite:Structural Basis for Competitive Interactions of Pex14 with the Import Receptors Pex5 and Pex19.
Embo J., 28, 2009
2W84
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BU of 2w84 by Molmil
Structure of Pex14 in complex with Pex5
Descriptor: PEROXISOMAL MEMBRANE PROTEIN PEX14, PEROXISOMAL TARGETING SIGNAL 1 RECEPTOR
Authors:Neufeld, C, Filipp, F.V, Simon, B, Neuhaus, A, Schueller, N, David, C, Kooshapur, H, Madl, T, Erdmann, R, Schliebs, W, Wilmanns, M, Sattler, M.
Deposit date:2009-01-09
Release date:2009-02-17
Last modified:2018-01-17
Method:SOLUTION NMR
Cite:Structural basis for competitive interactions of Pex14 with the import receptors Pex5 and Pex19.
EMBO J., 28, 2009

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