5JVD
 
 | | Tubulin-TUB092 complex | | Descriptor: | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Canela, M.-D, Noppen, S, Bueno, O, Prota, A.E, Bargsten, K, Saez-Calvo, G, Jimeno, M.-L, Benkheil, M, Ribatti, D, Velazquez, S, Camarasa, M.-J, Diaz, J.F, Steinmetz, M.O, Priego, E.-M, Perez-Perez, M.-J, Liekens, S. | | Deposit date: | 2016-05-11 | | Release date: | 2016-06-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Antivascular and antitumor properties of the tubulin-binding chalcone TUB091.
Oncotarget, 8, 2017
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8QM0
 | | Crystal structure of the pneumococcal Substrate-binding protein AmiA in complex with Peptide 5 | | Descriptor: | ALA-LYS-THR-ILE-LYS-ILE-THR-GLN-THR-ARG, Oligopeptide-binding protein AmiA | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-20 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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6I7N
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6T98
 | | Trypanothione Reductase from Leishmania infantum in complex with 9a | | Descriptor: | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Carriles, A.A, Hermoso, J.A. | | Deposit date: | 2019-10-26 | | Release date: | 2020-11-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.
Eur.J.Med.Chem., 244, 2022
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6T95
 | | Trypanothione Reductase from Leismania infantum in complex with 4a | | Descriptor: | 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Carriles, A.A, Hermoso, J.A. | | Deposit date: | 2019-10-25 | | Release date: | 2020-11-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.
Eur.J.Med.Chem., 244, 2022
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8A42
 | | Crystal structure of the pneumococcal Substrate-binding protein AmiA in complex with an unknown peptide | | Descriptor: | Oligopeptide-binding protein AmiA, Unknown peptide | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2022-06-10 | | Release date: | 2023-12-20 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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8QLG
 | | Crystal structure of the pneumococcal Substrate-binding protein AliD in closed conformation in complex with Peptide 1 | | Descriptor: | AliD, Peptide 1, ZINC ION | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-19 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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8QLH
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8QLJ
 | | Crystal structure of the pneumococcal Substrate-binding protein AliB in complex with an unknown peptide | | Descriptor: | ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA, Oligopeptide-binding protein AliB | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-20 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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8QLC
 | | Crystal structure of the pneumococcal Substrate-binding protein AliD in open conformation | | Descriptor: | AliD, MAGNESIUM ION | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-19 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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8QLV
 | | Crystal structure of the pneumococcal Substrate-binding protein AliB in complex with Peptide 4 | | Descriptor: | Oligopeptide-binding protein AliB, VAL-MET-VAL-LYS-GLY-PRO-GLY-PRO-GLY-ARG | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-20 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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8QLK
 | | Crystal structure of the pneumococcal Substrate-binding protein AliB in complex with Peptide 2 | | Descriptor: | ALA-ILE-GLN-SER-GLU-LYS-ALA-ARG-LYS-HIS-ASN, Oligopeptide-binding protein AliB | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-20 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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8QLM
 | | Crystal structure of the pneumococcal Substrate-binding protein AliB in complex with Peptide 3 | | Descriptor: | Oligopeptide-binding protein AliB, PRO-ILE-VAL-GLY-GLY-HIS-GLU-GLY-ALA-GLY-VAL | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-20 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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6T97
 | | Trypanothione Reductase from Leismania infantum in complex with TRL190 | | Descriptor: | 4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Carriles, A, Hermoso, J.A. | | Deposit date: | 2019-10-26 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Scaffold hopping identifies new triazole-and triazolium-based inhibitors of Leishmania infantum Trypanothione Reductase with potent and selective antileishmanial activity
To Be Published
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