6AGT
 
 | | Crystal structure of PfKRS complexed with chromone inhibitor | | Descriptor: | COBALT (II) ION, FORMIC ACID, LYSINE, ... | | Authors: | Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C. | | Deposit date: | 2018-08-14 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8QV1
 | | Hexameric HIV-1 CA in complex with DDD01728505 | | Descriptor: | Spacer peptide 1, methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QUK
 | | Hexameric HIV-1 CA in complex with DDD00100439 | | Descriptor: | (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate, 1,2-ETHANEDIOL, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QUW
 | | Hexameric HIV-1 CA in complex with DDD01044153 | | Descriptor: | (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one, 1,2-ETHANEDIOL, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QV9
 | | Hexameric HIV-1 CA in complex with DDD01829021 | | Descriptor: | 1,2-ETHANEDIOL, 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QUB
 | | Hexameric HIV-1 CA in complex with DDD00074110 | | Descriptor: | (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QVA
 | | Hexameric HIV-1 CA in complex with DDD01829894 | | Descriptor: | 1,2-ETHANEDIOL, 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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6HCU
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum bound to a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, HISTIDINE, ... | | Authors: | Tamjar, J, Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8QUY
 | | Hexameric HIV-1 CA in complex with DDD01728501 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QUJ
 | | Hexameric HIV-1 CA in complex with DDD00100452 | | Descriptor: | 1,2-ETHANEDIOL, 3-(phenylmethyl)-1~{H}-imidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QV4
 | | Hexameric HIV-1 CA in complex with DDD01728503 | | Descriptor: | 1,2-ETHANEDIOL, Spacer peptide 1, ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QUH
 | | Hexameric HIV-1 CA in complex with DDD00057456 | | Descriptor: | 4-methylquinolin-2-ol, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QUL
 | | Hexameric HIV-1 CA in complex with DDD00100555 | | Descriptor: | 3-(BENZYLOXY)PYRIDIN-2-AMINE, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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8QUI
 | | Hexameric HIV-1 CA in complex with DDD00024969 | | Descriptor: | Spacer peptide 1, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments.
Chemmedchem, 2024
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6HCW
 | | Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LYSINE, Lysine--tRNA ligase, ... | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCV
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand | | Descriptor: | 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8Q0T
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide, Polyketide synthase Pks13 | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-29 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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8Q0U
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | Polyketide synthase Pks13, SULFATE ION, ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-29 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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8Q17
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, GLYCEROL, Polyketide synthase Pks13, ... | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-30 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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5OIN
 | | InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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5OIP
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5OIQ
 | | InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one | | Descriptor: | 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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5OIM
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5OIT
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5OIC
 | | InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol | | Descriptor: | 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-18 | | Release date: | 2018-02-14 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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