8QID
| Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with fragment | Descriptor: | 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, McCarthy, W.J, Coyne, A.G, Blundell, T.L. | Deposit date: | 2023-09-12 | Release date: | 2024-07-24 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A Fragment-Based Competitive 19 F LB-NMR Platform For Hotspot-Directed Ligand Profiling. Angew.Chem.Int.Ed.Engl., 63, 2024
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8QIY
| Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with inhibitor | Descriptor: | 1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, McCarthy, W.J, Coyne, A.G, Blundell, T.L. | Deposit date: | 2023-09-12 | Release date: | 2024-07-24 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.5149 Å) | Cite: | A Fragment-Based Competitive 19 F LB-NMR Platform For Hotspot-Directed Ligand Profiling. Angew.Chem.Int.Ed.Engl., 63, 2024
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8QJ8
| Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with inhibitor | Descriptor: | 3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, McCarthy, W.J, Coyne, A.G, Blundell, T.L. | Deposit date: | 2023-09-12 | Release date: | 2024-07-24 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.538 Å) | Cite: | A Fragment-Based Competitive 19 F LB-NMR Platform For Hotspot-Directed Ligand Profiling. Angew.Chem.Int.Ed.Engl., 63, 2024
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5JA4
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7QZX
| Human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-02-01 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37, 2022
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7R1X
| human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-02-03 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37, 2022
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6GZV
| Identification of a druggable VP1-VP3 interprotomer pocket in the capsid of enteroviruses | Descriptor: | 4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid, Capsid protein VP1, Capsid protein VP2, ... | Authors: | Geraets, J.A, Flatt, J.W, Domanska, A, Butcher, S.J. | Deposit date: | 2018-07-05 | Release date: | 2019-06-05 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | A novel druggable interprotomer pocket in the capsid of rhino- and enteroviruses. Plos Biol., 17, 2019
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4KTK
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4KTL
| Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol | Descriptor: | 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A. | Deposit date: | 2013-05-20 | Release date: | 2013-07-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121. Chemmedchem, 8, 2013
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4KTJ
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6GMA
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4KTF
| Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol | Descriptor: | 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A. | Deposit date: | 2013-05-20 | Release date: | 2013-07-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121. Chemmedchem, 8, 2013
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4MUK
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5C01
| Crystal Structure of kinase | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, NON-RECEPTOR TYROSINE-PROTEIN KINASE TYK2, ... | Authors: | Min, X, Wang, Z, Walker, N. | Deposit date: | 2015-06-12 | Release date: | 2015-09-16 | Last modified: | 2015-11-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural and Functional Characterization of the JH2 Pseudokinase Domain of JAK Family Tyrosine Kinase 2 (TYK2). J.Biol.Chem., 290, 2015
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5C03
| Crystal Structure of kinase | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Min, X, Wang, Z, Walker, N. | Deposit date: | 2015-06-12 | Release date: | 2015-09-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Characterization of the JH2 Pseudokinase Domain of JAK Family Tyrosine Kinase 2 (TYK2). J.Biol.Chem., 290, 2015
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4DDK
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1V1J
| Crystal structure of type II Dehydroquintae Dehydratase from Streptomyces coelicolor in complex with 3-fluoro | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-ANHYDRO-3-FLUORO-QUINIC ACID, 3-DEHYDROQUINATE DEHYDRATASE | Authors: | Roszak, A.W, Coggins, J.R, Lapthorn, A.J. | Deposit date: | 2004-04-16 | Release date: | 2005-01-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | (1R,4S,5R)-3-Fluoro-1,4,5-Trihydroxy-2-Cyclohexene-1-Carboxylic Acid: The Fluoro Analogue of the Enolate Intermediate in the Reaction Catalyzed by Type II Dehydroquinases Org.Biomol.Chem., 2, 2004
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4DDH
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1GU0
| CRYSTAL STRUCTURE OF TYPE II DEHYDROQUINASE FROM STREPTOMYCES COELICOLOR | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE | Authors: | Roszak, A.W, Krell, T, Robinson, D, Hunter, I.S, Coggins, J.R, Lapthorn, A.J. | Deposit date: | 2002-01-22 | Release date: | 2002-04-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Structure and Mechanism of the Type II Dehydroquinase from Streptomyces Coelicolor Structure, 10, 2002
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4G2G
| Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol | Descriptor: | 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol, Cytochrome P450 121, DIMETHYL SULFOXIDE, ... | Authors: | Hudson, S.A. | Deposit date: | 2012-07-12 | Release date: | 2012-09-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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1GTZ
| Structure of STREPTOMYCES COELICOLOR TYPE II DEHYDROQUINASE R23A MUTANT IN COMPLEX WITH DEHYDROSHIKIMATE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, 3-DEHYDROSHIKIMATE | Authors: | Roszak, A.W, Krell, T, Robinson, D.A, Hunter, I.S, Coggins, J.R, Lapthorn, A.J. | Deposit date: | 2002-01-22 | Release date: | 2002-06-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Structure and Mechanism of the Type II Dehydroquinase from Streptomyces Coelicolor Structure, 10, 2002
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4MQ6
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4DDM
| Pantothenate synthetase in complex with 2,1,3-benzothiadiazole-5-carboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 2,1,3-benzothiadiazole-5-carboxylic acid, ETHANOL, ... | Authors: | Silvestre, H.L. | Deposit date: | 2012-01-18 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4MUH
| Crystal structure of pantothenate synthetase in complex with 2-(2-(5-acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Pantothenate synthetase, ... | Authors: | Silvestre, H.L, Blundell, T.L. | Deposit date: | 2013-09-21 | Release date: | 2014-08-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem, 11, 2016
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4MUG
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