2C8Z
 
 | | thrombin inhibitors | | Descriptor: | 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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3IMC
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.6 Ang resolution in complex with fragment compound 5-methoxyindole, sulfate and glycerol | | Descriptor: | 5-methoxy-1H-indole, ETHANOL, GLYCEROL, ... | | Authors: | Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-10 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVC
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | ETHANOL, GLYCEROL, Pantothenate synthetase, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-31 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVX
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-09-02 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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2C8X
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8Y
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C90
 | | thrombin inhibitors | | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2SOB
 | | SN-OB, OB-FOLD SUB-DOMAIN OF STAPHYLOCOCCAL NUCLEASE, NMR, 10 STRUCTURES | | Descriptor: | STAPHYLOCOCCAL NUCLEASE | | Authors: | Alexandrescu, A.T, Gittis, A.G, Abeygunawardana, C, Shortle, D. | | Deposit date: | 1995-09-15 | | Release date: | 1995-12-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR structure of a stable "OB-fold" sub-domain isolated from staphylococcal nuclease.
J.Mol.Biol., 250, 1995
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3IVG
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-sulfonamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-09-01 | | Release date: | 2009-10-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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1AW8
 | | PYRUVOYL DEPENDENT ASPARTATE DECARBOXYLASE | | Descriptor: | L-ASPARTATE-ALPHA-DECARBOXYLASE | | Authors: | Albert, A, Dhanaraj, V, Genschel, U, Khan, G, Ramjee, M.K, Pulido, R, Sybanda, B.L, von Delf, F, Witty, M, Blundell, T.L, Smith, A.G, Abell, C. | | Deposit date: | 1997-10-12 | | Release date: | 1998-04-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of aspartate decarboxylase at 2.2 A resolution provides evidence for an ester in protein self-processing.
Nat.Struct.Biol., 5, 1998
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8ORH
 | | Knockout of GMC-oxidoreductase genes reveals that functional redundancy preserves mimivirus essential functions | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative GMC-type oxidoreductase | | Authors: | Alempic, J.M, Bisio, H, Villalta, A, Santini, S, Lartigue, A, Schmitt, A, Bugnot, C, Notaro, A, Belmudes, L, Adrait, A, Poirot, O, Ptchelkine, D, De Castro, C, Coute, Y, Abergel, C. | | Deposit date: | 2023-04-14 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Functional redundancy revealed by the deletion of the mimivirus GMC-oxidoreductase genes.
Microlife, 5, 2024
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8ORS
 | | Knockout of GMC-oxidoreductase genes reveals that functional redundancy preserves mimivirus essential functions | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative GMC-type oxidoreductase | | Authors: | Alempic, J.M, Bisio, H, Villalta, A, Santini, S, Lartigue, A, Schmitt, A, Bugnot, C, Notaro, A, Belmudes, L, Adrait, A, Poirot, O, Ptchelkine, D, De Castro, C, Coute, Y, Abergel, C. | | Deposit date: | 2023-04-17 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Functional redundancy revealed by the deletion of the mimivirus GMC-oxidoreductase genes.
Microlife, 5, 2024
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5EYR
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 5 at 1.57A resolution | | Descriptor: | 3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one, EthR | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-25 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 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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2FN0
 | | Crystal structure of Yersinia enterocolitica salicylate synthase (Irp9) | | Descriptor: | ACETATE ION, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Kerbarh, O, Chirgadze, D.Y, Blundell, T.L, Abell, C. | | Deposit date: | 2006-01-10 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structures of Yersinia enterocolitica Salicylate Synthase and its Complex with the Reaction Products Salicylate and Pyruvate.
J.Mol.Biol., 357, 2006
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1BUQ
 | | SOLUTION STRUCTURE OF DELTA-5-3-KETOSTEROID ISOMERASE COMPLEXED WITH THE STEROID 19-NORTESTOSTERONE-HEMISUCCINATE | | Descriptor: | PROTEIN (3-KETOSTEROID ISOMERASE-19-NORTESTOSTERONE-HEMISUCCINATE), SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER | | Authors: | Massiah, M.A, Abeygunawardana, C, Gittis, A.G, Mildvan, A.S. | | Deposit date: | 1998-09-04 | | Release date: | 1999-01-20 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of Delta 5-3-ketosteroid isomerase complexed with the steroid 19-nortestosterone hemisuccinate.
Biochemistry, 37, 1998
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2FN1
 | | Crystal structures of Yersinia enterocolitica salicylate synthase (Irp9) in complex with the reaction products salicylate and pyruvate | | Descriptor: | 2-HYDROXYBENZOIC ACID, MAGNESIUM ION, PYRUVIC ACID, ... | | Authors: | Kerbarh, O, Chirgadze, D.Y, Blundell, T.L, Abell, C. | | Deposit date: | 2006-01-10 | | Release date: | 2006-02-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Yersinia enterocolitica Salicylate Synthase and its Complex with the Reaction Products Salicylate and Pyruvate.
J.Mol.Biol., 357, 2006
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2X7P
 | | The Conserved Candida albicans CA3427 Gene Product Defines a New Family of Proteins Exhibiting the Generic Periplasmic Binding Protein Structural Fold | | Descriptor: | 2-(2-ETHOXYETHOXY)ETHANOL, ACETIC ACID, CALCIUM ION, ... | | Authors: | Santini, S, Monchois, V, Mouz, N, Rousselle, T, Claverie, J.M, Abergel, C. | | Deposit date: | 2010-03-03 | | Release date: | 2011-03-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | The Conserved Candida Albicans Ca3427 Gene Product Defines a New Family of Proteins Exhibiting the Generic Periplasmic Binding Protein Structural Fold
Plos One, 6, 2011
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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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5FPK
 | | MONOMERIC RADA IN COMPLEX WITH FATA TETRAPEPTIDE | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTG PEPTIDE, PHOSPHATE ION | | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-12-01 | | Release date: | 2016-03-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.343 Å) | | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction.
FEBS Lett., 590, 2016
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1H0S
 | | 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with 3-hydroxyimino-quinic acid | | Descriptor: | 3-DEHYDROQUINATE DEHYDRATASE, 3-HYDROXYIMINO QUINIC ACID, GLYCEROL, ... | | Authors: | Roszak, A.W, Frederickson, M, Abell, C, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-07-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis for Specificity of Oxime Based Inhibitors Towards Type II Dehydroquinase from Mycobacterium Tuberculosis
To be Published
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3P2Z
 | | Polo-like kinase I Polo-box domain in complex with PLHSpTA phosphopeptide from PBIP1 | | Descriptor: | GLYCEROL, Serine/threonine-protein kinase PLK1, phosphopeptide | | Authors: | Sledz, P, Stubbs, C.J, Hyvonen, M, Abell, C. | | Deposit date: | 2010-10-04 | | Release date: | 2011-04-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
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2CVX
 | | Structures of Yeast Ribonucleotide Reductase I | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Xu, H, Faber, C, Uchiki, T, Fairman, J.W, Racca, J, Dealwis, C. | | Deposit date: | 2005-06-14 | | Release date: | 2006-03-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of eukaryotic ribonucleotide reductase I provide insights into dNTP regulation
Proc.Natl.Acad.Sci.Usa, 103, 2006
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1H0R
 | | Type II Dehydroquinase from Mycobacterium tuberculosis complexed with 2,3-anhydro-quinic acid | | Descriptor: | 2,3 -ANHYDRO-QUINIC ACID, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ... | | Authors: | Roszak, A.W, Robinson, D.A, Frederickson, M, Abell, C, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-10-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for Selectivity of Oxime Based Inhibitors Towards Type II Dehydroquinase from Mycobacterium Tuberculosis
To be Published
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5FOS
 | | HUMANISED MONOMERIC RADA IN COMPLEX WITH OLIGOMERISATION PEPTIDE | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, GLYCEROL, PHOSPHATE ION | | Authors: | Sharpe, T, Moschetti, T, Fischer, G, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-11-26 | | Release date: | 2016-10-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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2OFP
 | | Crystal structure of Escherichia coli ketopantoate reductase in a ternary complex with NADP+ and pantoate | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, ACETATE ION, Ketopantoate reductase, ... | | Authors: | Ciulli, A, Chirgadze, D.Y, Smith, A.G, Blundell, T.L, Abell, C. | | Deposit date: | 2007-01-04 | | Release date: | 2007-01-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Escherichia coli Ketopantoate Reductase in a Ternary Complex with NADP+ and Pantoate Bound: SUBSTRATE RECOGNITION, CONFORMATIONAL CHANGE, AND COOPERATIVITY.
J.Biol.Chem., 282, 2007
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