5M19
 
 | | Crystal structure of PBP2a from MRSA in the presence of Oxacillin ligand | | Descriptor: | CADMIUM ION, Penicillin-binding protein 2, beta-muramic acid | | Authors: | Molina, R, Batuecas, M.T, Hermoso, J.A. | | Deposit date: | 2016-10-07 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational Dynamics in Penicillin-Binding Protein 2a of Methicillin-Resistant Staphylococcus aureus, Allosteric Communication Network and Enablement of Catalysis.
J. Am. Chem. Soc., 139, 2017
|
|
5M1A
 | | Crystal structure of PBP2a from MRSA in the presence of Ceftazidime ligand | | Descriptor: | CADMIUM ION, Penicillin-binding protein 2, beta-muramic acid | | Authors: | Molina, R, Batuecas, M.T, Hermoso, J.A. | | Deposit date: | 2016-10-07 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational Dynamics in Penicillin-Binding Protein 2a of Methicillin-Resistant Staphylococcus aureus, Allosteric Communication Network and Enablement of Catalysis.
J. Am. Chem. Soc., 139, 2017
|
|
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
|
|
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
|
|
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
|
|
2BGI
 | | X-Ray Structure of the Ferredoxin-NADP(H) Reductase from Rhodobacter capsulatus complexed with three molecules of the detergent n-heptyl- beta-D-thioglucoside at 1.7 Angstroms | | Descriptor: | CARBON DIOXIDE, FERREDOXIN-NADP(H) REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Perez-Dorado, J.I, Hermoso, J.A, Nogues, I, Frago, S, Bittel, C, Mayhew, S.G, Gomez-Moreno, C, Medina, M, Cortez, N, Carrillo, N. | | Deposit date: | 2004-12-23 | | Release date: | 2005-09-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | The Ferredoxin-Nadp(H) Reductase from Rhodobacter Capsulatus: Molecular Structure and Catalytic Mechanism
Biochemistry, 44, 2005
|
|
1BGA
 | |
2BGJ
 | | X-Ray Structure of the Ferredoxin-NADP(H) Reductase from Rhodobacter capsulatus at 2.1 Angstroms | | Descriptor: | FERREDOXIN-NADP(H) REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Perez-Dorado, J.I, Hermoso, J.A, Nogues, I, Frago, S, Bittel, C, Mayhew, S.G, Gomez-Moreno, C, Medina, M, Cortez, N, Carrillo, N. | | Deposit date: | 2004-12-23 | | Release date: | 2005-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The ferredoxin-NADP(H) reductase from Rhodobacter capsulatus: molecular structure and catalytic mechanism.
Biochemistry, 44, 2005
|
|
5G1M
 | | Crystal structure of NagZ from Pseudomonas aeruginosa | | Descriptor: | ACETATE ION, BETA-HEXOSAMINIDASE, CHLORIDE ION, ... | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-03-28 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
|
|
5G2M
 | | Crystal structure of NagZ from Pseudomonas aeruginosa in complex with N-acetylglucosamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-HEXOSAMINIDASE | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-04-09 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
|
|
5G5K
 | | Crystal structure of NagZ from Pseudomonas aeruginosa in complex with the inhibitor 2-acetamido-1,2-dideoxynojirimycin | | Descriptor: | 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN, BETA-HEXOSAMINIDASE | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-05-25 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
|
|
5I8L
 | | Crystal structure of the full-length cell wall-binding module of Cpl7 mutant R223A | | Descriptor: | GLYCEROL, Lysozyme | | Authors: | Bernardo-Garcia, N, Silva-Martin, N, Uson, I, Hermoso, J.A. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Deciphering how Cpl-7 cell wall-binding repeats recognize the bacterial peptidoglycan.
Sci Rep, 7, 2017
|
|
5G6T
 | | Crystal structure of Zn-containing NagZ H174A mutant from Pseudomonas aeruginosa | | Descriptor: | BETA-HEXOSAMINIDASE, DI(HYDROXYETHYL)ETHER, ZINC ION | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-07-15 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
|
|
5G5U
 | | Crystal structure of NagZ H174A mutant from Pseudomonas aeruginosa | | Descriptor: | BETA-HEXOSAMINIDASE | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-06-05 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
|
|
6FC4
 | |
6FCQ
 | |
5IRP
 | | Crystal structure of the alanine racemase Bsu17640 from Bacillus subtilis | | Descriptor: | (5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alanine racemase 2, ... | | Authors: | Bernardo-Garcia, N, Gago, F, Hermoso, J.A. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase.
Org.Biomol.Chem., 17, 2019
|
|
6FCS
 | | The X-ray Structure of Lytic Transglycosylase Slt inactive mutant E503Q from Pseudomonas aeruginosa in complex with NAG-NAMpentapeptide-NAG-NAMpentapeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside, ACETATE ION, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-21 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6FCR
 | | The X-ray Structure of Lytic Transglycosylase Slt inactive mutant E503Q from Pseudomonas aeruginosa in complex with NAG-NAMtetrapeptide-NAG-anhNAMtetrapeptide | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-21 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6FBT
 | | The X-ray Structure of Lytic Transglycosylase Slt from Pseudomonas aeruginosa in complex with the reaction product NAG-anhNAMpentapeptide | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, NAG-anhNAMpentapeptide, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-19 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
5G3R
 | | Crystal structure of NagZ from Pseudomonas aeruginosa in complex with N-acetylglucosamine and L-Ala-1,6-anhydroMurNAc | | Descriptor: | 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase, ... | | Authors: | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2016-04-30 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
|
|
6FCU
 | | The X-ray Structure of Lytic Transglycosylase Slt inactive mutant E503Q from Pseudomonas aeruginosa in complex with 4(NAG-NAMpentapeptide) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside, ACETATE ION, ALANINE, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-21 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
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
|
|
1O90
 | | Methionine Adenosyltransferase complexed with a L-methionine analogue | | Descriptor: | (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Gonzalez, B, Pajares, M.A, Hermoso, J.A, Sanz-Aparicio, J. | | Deposit date: | 2002-12-10 | | Release date: | 2003-08-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structures of Methionine Adenosyltransferase Complexed with Substrates and Products Reveal the Methionine-ATP Recognition and Give Insights Into the Catalytic Mechanism
J.Mol.Biol., 331, 2003
|
|
1O92
 | | Methionine Adenosyltransferase complexed with ADP and a L-methionine analogue | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID, MAGNESIUM ION, ... | | Authors: | Gonzalez, B, Pajares, M.A, Hermoso, J.A, Sanz-Aparicio, J. | | Deposit date: | 2002-12-10 | | Release date: | 2003-08-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Crystal Structures of Methionine Adenosyltransferase Complexed with Substrates and Products Reveal the Methionine-ATP Recognition and Give Insights Into the Catalytic Mechanism
J.Mol.Biol., 331, 2003
|
|
