4H7Y
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5J1U
| Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide at 1.80A resolution | Descriptor: | EthR, N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | Deposit date: | 2016-03-29 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays. ACS Chem. Biol., 12, 2017
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5J1Y
| Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 1-(pyrrolidin-1-yl)-3-(tetrahydrofuran-3-yl)propan-1-one at 1.81A resolution | Descriptor: | 3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one, EthR | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | Deposit date: | 2016-03-29 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays. ACS Chem. Biol., 12, 2017
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8C15
| Aurora A kinase in complex with TPX2-inhibitor 3 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agents To be published
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4KIJ
| Design and structural analysis of aromatic inhibitors of type II dehydroquinase dehydratase from Mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid] | Descriptor: | 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid, 3-dehydroquinate dehydratase, CHLORIDE ION | Authors: | Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C. | Deposit date: | 2013-05-02 | Release date: | 2014-05-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis. Chemmedchem, 10, 2015
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4KL9
| Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in the space group C2 | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Dias, M.V.B, Tyrakis, P, Blundell, T.L. | Deposit date: | 2013-05-07 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Structure, 22, 2014
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1XOD
| Crystal structure of X. tropicalis Spred1 EVH-1 domain | Descriptor: | GLYCEROL, Spred1 | Authors: | Harmer, N.J, Sivak, J.M, Amaya, E, Blundell, T.L. | Deposit date: | 2004-10-06 | Release date: | 2005-01-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | 1.15A Crystal structure of the X. tropicalis Spred1 EVH1 domain suggests a fourth distinct peptide-binding mechanism within the EVH1 family Febs Lett., 579, 2005
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4KLX
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4KNE
| Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with cycloguanil | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, Dihydrofolate reductase | Authors: | Dias, M.V.B, Tyrakis, P, Blundell, T.L. | Deposit date: | 2013-05-09 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Structure, 22, 2014
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5L3K
| Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase in a ternary complex with ADP and fructose-6-phosphate | Descriptor: | 1,2-ETHANEDIOL, 6-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2016-05-23 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.305 Å) | Cite: | Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate. Mbio, 10, 2019
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1YJQ
| Crystal structure of ketopantoate reductase in complex with NADP+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-dehydropantoate 2-reductase, ACETATE ION, ... | Authors: | Lobley, C.M.C, Ciulli, A, Whitney, H.M, Williams, G, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2005-01-15 | Release date: | 2005-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound. Biochemistry, 44, 2005
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1EPO
| ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH CP-81,282 (MOR PHE NLE CHF NME) | Descriptor: | ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide | Authors: | Veerapandian, B, Cooper, J.B, Blundell, T.L. | Deposit date: | 1994-07-27 | Release date: | 1994-12-20 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Direct observation by X-ray analysis of the tetrahedral intermediate of aspartic proteinases. Protein Sci., 1, 1992
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1YON
| Escherichia coli ketopantoate reductase in complex with 2-monophosphoadenosine-5'-diphosphate | Descriptor: | 2-dehydropantoate 2-reductase, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | Authors: | Ciulli, A, Lobley, C.M.C, Tuck, K.L, Williams, G, Smith, A.G, Blundell, T.L, Abell, C. | Deposit date: | 2005-01-28 | Release date: | 2006-04-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | pH-tuneable binding of 2'-phospho-ADP-ribose to ketopantoate reductase: a structural and calorimetric study. Acta Crystallogr.,Sect.D, 63, 2007
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3W1B
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4KM2
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4KM0
| Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with pyrimethamine | Descriptor: | 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Dihydrofolate reductase | Authors: | Dias, M.V.B, Tyrakis, P, Blundell, T.L. | Deposit date: | 2013-05-07 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Structure, 22, 2014
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3N7A
| Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 2 | Descriptor: | 2,3 -ANHYDRO-QUINIC ACID, 3-dehydroquinate dehydratase, GLYCEROL | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | Deposit date: | 2010-05-26 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J., 436, 2011
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3W5O
| Crystal Structure of Human DNA ligase IV | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA ligase 4, SULFATE ION | Authors: | Gu, X, Ochi, T, Blundell, T.L. | Deposit date: | 2013-02-02 | Release date: | 2013-04-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Structure of the catalytic region of DNA ligase IV in complex with an artemis fragment sheds light on double-strand break repair Structure, 21, 2013
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1Z56
| Co-Crystal Structure of Lif1p-Lig4p | Descriptor: | DNA ligase IV, Ligase interacting factor 1 | Authors: | Dore, A.S, Furnham, N, Davies, O.R, Sibanda, B.L, Chirgadze, D.Y, Jackson, S.P, Pellegrini, L, Blundell, T.L. | Deposit date: | 2005-03-17 | Release date: | 2006-01-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.92 Å) | Cite: | Structure of an Xrcc4-DNA ligase IV yeast ortholog complex reveals a novel BRCT interaction mode. DNA REPAIR, 5, 2006
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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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1IHO
| CRYSTAL APO-STRUCTURE OF PANTOTHENATE SYNTHETASE FROM E. COLI | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PANTOATE--BETA-ALANINE LIGASE | Authors: | von Delft, F, Lewendon, A, Dhanaraj, V, Blundell, T.L, Abell, C, Smith, A. | Deposit date: | 2001-04-19 | Release date: | 2001-05-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The crystal structure of E. coli pantothenate synthetase confirms it as a member of the cytidylyltransferase superfamily. Structure, 9, 2001
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4G5Y
| Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in a ternary complex with ATP and N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C. | Deposit date: | 2012-07-18 | Release date: | 2013-07-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 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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5FOT
| HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTU TETRAPEPTIDE | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTU PEPTIDE, PHOSPHATE ION | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-11-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.189 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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5FOU
| HUMANISED MONOMERIC RADA IN COMPLEX WITH FHPA TETRAPEPTIDE | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHPA PEPTIDE, PHOSPHATE ION | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-11-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 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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5FOV
| HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTG TETRAPEPTIDE | Descriptor: | DNA repair and recombination protein RadA, FHTG PEPTIDE, GLYCEROL, ... | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-11-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.739 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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