6HO3
 
 | |
6HOC
 | |
6HO0
 | | TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM41325 | | Descriptor: | 4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one, HTH-type transcriptional regulator EthR | | Authors: | Wintjens, R, Wohlkonig, A. | | Deposit date: | 2018-09-17 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Biochim Biophys Acta Proteins Proteom, 1867, 2018
|
|
6HO6
 | |
6HO4
 | | TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44693 | | Descriptor: | 4-[2-(4-methylpentyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide, GLYCEROL, HTH-type transcriptional regulator EthR | | Authors: | Wintjens, R, Wohlkonig, A. | | Deposit date: | 2018-09-17 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Biochim Biophys Acta Proteins Proteom, 1867, 2018
|
|
6HRY
 | | EthR2 in complex with compound 3 (BDM72719) | | Descriptor: | 1-(6-methylpyridin-2-yl)-3-propyl-urea, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
|
|
5NIO
 | | EthR complex | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-butyl-4-methyl-piperidine-1-carboxamide | | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | | Deposit date: | 2017-03-24 | | Release date: | 2017-11-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
|
|
5NIZ
 | | EthR complex | | Descriptor: | 1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide, HTH-type transcriptional regulator EthR, SULFATE ION | | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | | Deposit date: | 2017-03-27 | | Release date: | 2017-11-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
|
|
7ROR
 | | Plasmodium falciparum tyrosyl-tRNA synthetase in complex with tyrosine-AMP | | Descriptor: | 5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2021-08-02 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Reaction hijacking of tyrosine tRNA synthetase as a new whole-of-life-cycle antimalarial strategy.
Science, 376, 2022
|
|
7ROS
 | | Plasmodium falciparum tyrosyl-tRNA synthetase in complex with ML901-Tyr | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine--tRNA ligase, ... | | Authors: | Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2021-08-02 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Reaction hijacking of tyrosine tRNA synthetase as a new whole-of-life-cycle antimalarial strategy.
Science, 376, 2022
|
|
7ROU
 | | Structure of human tyrosyl tRNA synthetase in complex with ML901-Tyr | | Descriptor: | SULFATE ION, Tyrosine--tRNA ligase, cytoplasmic, ... | | Authors: | Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2021-08-02 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Reaction hijacking of tyrosine tRNA synthetase as a new whole-of-life-cycle antimalarial strategy.
Science, 376, 2022
|
|
7ROT
 | | Plasmodium falciparum tyrosyl-tRNA synthetase, S234C mutant, in complex with ML901-Tyr | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine--tRNA ligase, ... | | Authors: | Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2021-08-02 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Reaction hijacking of tyrosine tRNA synthetase as a new whole-of-life-cycle antimalarial strategy.
Science, 376, 2022
|
|
6HOF
 | |
6HS1
 | | EthR2 in complex with compound 9 (BDM76060) | | Descriptor: | (1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
|
|
5NIM
 | | EthR complex | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone | | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | | Deposit date: | 2017-03-24 | | Release date: | 2017-11-15 | | Last modified: | 2017-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
|
|
5NJ0
 | | EthR complex | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide | | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | | Deposit date: | 2017-03-27 | | Release date: | 2017-11-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
|
|
6HRZ
 | | EthR2 in complex with compound 4 (BDM72170) | | Descriptor: | 1-(1,3-benzothiazol-2-yl)guanidine, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
|
|
6HO9
 | | TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44825 | | Descriptor: | 4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide, HTH-type transcriptional regulator EthR | | Authors: | Wintjens, R, Wohlkonig, A. | | Deposit date: | 2018-09-17 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Biochim Biophys Acta Proteins Proteom, 1867, 2018
|
|
6HS0
 | | EthR2 in complex with compound 5 (BDM71847) | | Descriptor: | 1-[(3-chlorophenyl)methyl]piperazine, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
|
|
6HO8
 | |
2XYA
 | | Non-covalent inhibtors of rhinovirus 3C protease. | | Descriptor: | 2-PHENYLQUINOLIN-4-OL, PICORNAIN 3C | | Authors: | Petersen, J, Edman, K, Edfeldt, F, Johansson, C. | | Deposit date: | 2010-11-16 | | Release date: | 2011-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Non-Covalent Inhibitors of Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
8TC9
 | | Human asparaginyl-tRNA synthetase bound to OSM-S-106 | | Descriptor: | Asparagine--tRNA ligase, cytoplasmic, GLYCEROL, ... | | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2023-06-30 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Nat Commun, 15, 2024
|
|
8TC8
 | | Human asparaginyl-tRNA synthetase bound to adenosine 5'-sulfamate | | Descriptor: | 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE, Asparagine--tRNA ligase, cytoplasmic, ... | | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2023-06-30 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Nat Commun, 15, 2024
|
|
8TC7
 | | Human asparaginyl-tRNA synthetase, apo form | | Descriptor: | Asparagine--tRNA ligase, cytoplasmic, CHLORIDE ION, ... | | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2023-06-30 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Nat Commun, 15, 2024
|
|
6WI6
 | | Crystal structure of plantacyclin B21AG | | Descriptor: | MALONATE ION, Plantacyclin B21AG | | Authors: | Smith, A.T, Gor, M.C, Vezina, B, McMahon, R, King, G, Panjikar, S, Rehm, B, Martin, J. | | Deposit date: | 2020-04-08 | | Release date: | 2021-01-06 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure and site-directed mutagenesis of circular bacteriocin plantacyclin B21AG reveals cationic and aromatic residues important for antimicrobial activity.
Sci Rep, 10, 2020
|
|
