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: | 2024-10-16 | | 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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7BAY
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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: | 2024-10-16 | | 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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6R5P
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6R5U
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6R5T
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7AZR
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7AZQ
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2WWC
 | | 3D-structure of the modular autolysin LytC from Streptococcus pneumoniae in complex with synthetic peptidoglycan ligand | | Descriptor: | 1,4-BETA-N-ACETYLMURAMIDASE, CHOLINE ION, GLYCEROL | | Authors: | Perez-Dorado, I, Sanles, R, Hermoso, J.A, Gonzalez, A, Garcia, A, Garcia, P, Garcia, J.L. | | Deposit date: | 2009-10-22 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights Into Pneumococcal Fratricide from the Crystal Structures of the Modular Killing Factor Lytc.
Nat.Struct.Mol.Biol., 17, 2010
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2WW5
 | | 3D-structure of the modular autolysin LytC from Streptococcus pneumoniae at 1.6 A resolution | | Descriptor: | 1,4-BETA-N-ACETYLMURAMIDASE, CHLORIDE ION, CHOLINE ION, ... | | Authors: | Perez-Dorado, I, Sanles, R, Hermoso, J.A, Gonzalez, A, Garcia, A, Garcia, P, Garcia, J.L, Menendez, M. | | Deposit date: | 2009-10-21 | | Release date: | 2010-04-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Insights Into Pneumococcal Fratricide from the Crystal Structures of the Modular Killing Factor Lytc.
Nat.Struct.Mol.Biol., 17, 2010
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2WWD
 | | 3D-structure of the modular autolysin LytC from Streptococcus pneumoniae in complex with pneummococcal peptidoglycan fragment | | Descriptor: | 1,4-BETA-N-ACETYLMURAMIDASE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-alpha-muramic acid, ALANINE, ... | | Authors: | Perez-Dorado, I, Sanles, R, Hermoso, J.A, Gonzalez, A, Garcia, A, Garcia, P, Garcia, J.L. | | Deposit date: | 2009-10-22 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Insights Into Pneumococcal Fratricide from the Crystal Structures of the Modular Killing Factor Lytc.
Nat.Struct.Mol.Biol., 17, 2010
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2Y2E
 | | crystal structure of AmpD grown at pH 5.5 | | Descriptor: | 1,6-ANHYDRO-N-ACETYLMURAMYL-L-ALANINE AMIDASE AMPD, ZINC ION | | Authors: | Carrasco-Lopez, C, Rojas-Altuve, A, Zhang, W, Hesek, D, Lee, M, Barbe, S, Andre, I, Silva-Martin, N, Martinez-Ripoll, M, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2010-12-14 | | Release date: | 2011-07-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Bacterial Peptidoglycan Amidase Ampd and an Unprecedented Activation Mechanism.
J.Biol.Chem., 286, 2011
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2X8P
 | | Crystal Structure of CbpF in Complex with Atropine by Co- Crystallization | | Descriptor: | (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE, CHOLINE ION, CHOLINE-BINDING PROTEIN F, ... | | Authors: | Silva-Martin, N, Hermoso, J.A. | | Deposit date: | 2010-03-10 | | Release date: | 2011-04-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal Structures of Cbpf Complexed with Atropine and Ipratropium Reveal Clues for the Design of Novel Antimicrobials Against Streptococcus Pneumoniae.
Biochim.Biophys.Acta, 1840, 2013
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2X8M
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7AJZ
 | | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with NAG-NAM(tetrapeptide) | | Descriptor: | 1,2-ETHANEDIOL, L,D-transpeptidase YcbB, NAG-NAM(tetrapeptide), ... | | Authors: | Batuecas, M.T, Hermoso, J.A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with NAG-NAM(tetrapeptide)
To Be Published
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7AJO
 | | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with the cross-linking reaction intermediate | | Descriptor: | (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid, 1,2-ETHANEDIOL, L,D-transpeptidase YcbB | | Authors: | Batuecas, M.T, Hermoso, J.A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with the cross-linking reaction intermediate
To Be Published
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7AJX
 | | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with meropenem | | Descriptor: | (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, L,D-transpeptidase YcbB | | Authors: | Batuecas, M.T, Hermoso, J.A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with meropenem
To Be Published
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7AJ9
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2X8O
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2V5V
 | | W57E Flavodoxin from Anabaena | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN, MAGNESIUM ION | | Authors: | Herguedas, B, Martinez-Julvez, M, Perez-Dorado, I, Goni, G, Medina, M, Hermoso, J.A. | | Deposit date: | 2007-07-10 | | Release date: | 2007-10-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Tuning of the Fmn Binding and Oxido-Reduction Properties by Neighboring Side Chains in Anabaena Flavodoxin.
Arch.Biochem.Biophys., 467, 2007
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2Y2C
 | | crystal structure of AmpD Apoenzyme | | Descriptor: | 1,6-ANHYDRO-N-ACETYLMURAMYL-L-ALANINE AMIDASE AMPD | | Authors: | Carrasco-Lopez, C, Rojas-Altuve, A, Zhang, W, Hesek, D, Lee, M, Barbe, S, Andre, I, Silva-Martin, N, Martinez-Ripoll, M, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2010-12-14 | | Release date: | 2011-07-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Crystal Structures of Bacterial Peptidoglycan Amidase Ampd and an Unprecedented Activation Mechanism.
J.Biol.Chem., 286, 2011
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2Y28
 | | crystal structure of Se-Met AmpD derivative | | Descriptor: | 1,6-ANHYDRO-N-ACETYLMURAMYL-L-ALANINE AMIDASE AMPD, ZINC ION | | Authors: | Carrasco-Lopez, C, Rojas-Altuve, A, Zhang, W, Hesek, D, Lee, M, Barbe, S, Andre, I, Silva-Martin, N, Martinez-Ripoll, M, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2010-12-14 | | Release date: | 2011-07-20 | | Last modified: | 2011-12-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of Bacterial Peptidoglycan Amidase Ampd and an Unprecedented Activation Mechanism.
J.Biol.Chem., 286, 2011
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2Y2B
 | | crystal structure of AmpD in complex with reaction products | | Descriptor: | 1,6-ANHYDRO-N-ACETYLMURAMYL-L-ALANINE AMIDASE AMPD, 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID, ... | | Authors: | Carrasco-Lopez, C, Rojas-Altuve, A, Zhang, W, Hesek, D, Lee, M, Barbe, S, Andre, I, Silva-Martin, N, Martinez-Ripoll, M, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2010-12-14 | | Release date: | 2011-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Bacterial Peptidoglycan Amidase Ampd and an Unprecedented Activation Mechanism.
J.Biol.Chem., 286, 2011
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2W22
 | | Activation Mechanism of Bacterial Thermoalkalophilic Lipases | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL, CALCIUM ION, ... | | Authors: | Carrasco-Lopez, C, Godoy, C, De Las Rivas, B, Fernandez-Lorente, G, Palomo, J.M, Guisan, J.M, Fernandez-Lafuente, R, Hermoso, J.A. | | Deposit date: | 2008-10-23 | | Release date: | 2008-12-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Activation of bacterial thermoalkalophilic lipases is spurred by dramatic structural rearrangements.
J. Biol. Chem., 284, 2009
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