4NYA
 
 | | Crystal structure of the E. coli thiM riboswitch in complex with 5-(azidomethyl)-2-methylpyrimidin-4-amine | | Descriptor: | 5-(azidomethyl)-2-methylpyrimidin-4-amine, MAGNESIUM ION, thiM TPP riboswitch | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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4EFK
 | | Pantothenate synthetase in complex with N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE | | Descriptor: | ETHANOL, GLYCEROL, IMIDAZOLE, ... | | Authors: | Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C. | | Deposit date: | 2012-03-29 | | Release date: | 2013-03-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 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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4D6P
 | | RADA C-TERMINAL ATPASE DOMAIN FROM PYROCOCCUS FURIOSUS BOUND TO AMPPNP | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
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4EF6
 | | Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzodioxol-5-yl)propanoic acid, ETHANOL, ... | | Authors: | Silvestre, H.L, Ciulli, A, Abell, C, Blundell, T. | | Deposit date: | 2012-03-29 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.94 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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5F08
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 14 at 1.92A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5EZG
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 22 at 1.84A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-26 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5F0H
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 28 at 1.99A resolution | | Descriptor: | 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide, HTH-type transcriptional regulator EthR | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5F1J
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 1 at 1.63A resolution | | Descriptor: | 3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one, HTH-type transcriptional regulator EthR | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-30 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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4G5F
 | | Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID | | Descriptor: | (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ... | | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | | Deposit date: | 2012-07-17 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.33 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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5F0C
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A resolution | | Descriptor: | 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide, HTH-type transcriptional regulator EthR, SULFATE ION | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5EZH
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 21 at 1.7A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-26 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5F0F
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A resolution | | Descriptor: | 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile, HTH-type transcriptional regulator EthR, SULFATE ION | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5F27
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 2 at 1.68A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, ~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-12-01 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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4NYD
 | | Crystal structure of the E. coli thiM riboswitch in complex with hypoxanthine | | Descriptor: | HYPOXANTHINE, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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5F04
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 3 at 1.84A resolution | | Descriptor: | 1,2-ETHANEDIOL, 3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one, GLYCEROL, ... | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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4NYB
 | | Crystal structure of the E. coli thiM riboswitch in complex with (4-(1,2,3-thiadiazol-4-yl)phenyl)methanamine | | Descriptor: | 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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4NYG
 | | Crystal structure of the E. coli thiM riboswitch in complex with thiamine | | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, MAGNESIUM ION, thiM TPP riboswitch | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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4B2I
 | | Humanised monomeric RadA in complex with indazole | | Descriptor: | 1H-indazole, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-16 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B35
 | | Humanised monomeric RadA in complex with 4-methylester indole | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, methyl 1H-indole-4-carboxylate | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B32
 | | Humanised monomeric RadA in complex with napht-1-ol | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, naphthalen-2-ol | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3C
 | | Humanised monomeric RadA in complex with 5-hydroxy indole | | Descriptor: | 1H-indol-5-ol, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-23 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B34
 | | Humanised monomeric RadA in complex with 2-amino benzothiazole | | Descriptor: | 1,3-benzothiazol-2-amine, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B2L
 | | Humanised monomeric RadA in complex with L-methylester tryptophan | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, methyl L-tryptophanate | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-16 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4A6P
 | | RadA C-terminal ATPase domain from Pyrococcus furiosus | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2011-11-08 | | Release date: | 2012-11-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
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4B33
 | | Humanised monomeric RadA in complex with napht-2-ol | | Descriptor: | 1-NAPHTHOL, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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