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5JVD
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BU of 5jvd by Molmil
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
8QM0
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BU of 8qm0 by Molmil
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
6I7N
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BU of 6i7n by Molmil
Trypanothione Reductase from Leismania infantum in complex with TRL156
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, SULFATE ION, ...
Authors:Carriles, A.A, Hermoso, J.A.
Deposit date:2018-11-16
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Pyrrolopyrimidine vs Imidazole-Phenyl-Thiazole Scaffolds in Nonpeptidic Dimerization Inhibitors of Leishmania infantum Trypanothione Reductase.
Acs Infect Dis., 5, 2019
6T98
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BU of 6t98 by Molmil
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
6T95
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BU of 6t95 by Molmil
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
8A42
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BU of 8a42 by Molmil
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
8QLG
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BU of 8qlg by Molmil
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
8QLH
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BU of 8qlh by Molmil
Crystal structure of the pneumococcal Substrate-binding protein AliC as a domain-swapped dimer
Descriptor: AliC
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 (2.38 Å)
Cite:Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
8QLJ
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BU of 8qlj by Molmil
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
8QLC
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BU of 8qlc by Molmil
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
8QLV
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BU of 8qlv by Molmil
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
8QLK
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BU of 8qlk by Molmil
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
8QLM
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BU of 8qlm by Molmil
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
6T97
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BU of 6t97 by Molmil
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
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PDB entries from 2024-09-18

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