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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6D4V
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422) | | Descriptor: | 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4R
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4U
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 27 (VCC663664) | | Descriptor: | 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4S
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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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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6D4Q
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 14 (VCC900455) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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2ER9
 | | X-RAY STUDIES OF ASPARTIC PROTEINASE-STATINE INHIBITOR COMPLEXES. | | Descriptor: | ENDOTHIAPEPSIN, L363,564 | | Authors: | Cooper, J.B, Foundling, S.I, Boger, J, Blundell, T.L. | | Deposit date: | 1990-10-20 | | Release date: | 1991-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray studies of aspartic proteinase-statine inhibitor complexes.
Biochemistry, 28, 1989
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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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2ER7
 | | X-RAY ANALYSES OF ASPARTIC PROTEINASES.III. THREE-DIMENSIONAL STRUCTURE OF ENDOTHIAPEPSIN COMPLEXED WITH A TRANSITION-STATE ISOSTERE INHIBITOR OF RENIN AT 1.6 ANGSTROMS RESOLUTION | | Descriptor: | ENDOTHIAPEPSIN, SULFATE ION, TRANSITION-STATE ISOSTERE INHIBITOR OF RENIN | | Authors: | Veerapandian, B, Cooper, J.B, Szelke, M, Blundell, T.L. | | Deposit date: | 1990-11-12 | | Release date: | 1991-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray analyses of aspartic proteinases. III Three-dimensional structure of endothiapepsin complexed with a transition-state isostere inhibitor of renin at 1.6 A resolution.
J.Mol.Biol., 216, 1990
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4B3B
 | | Humanised monomeric RadA in complex with FHTA tetrapeptide | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTA TETRAPEPTIDE, 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: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.193 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3D
 | | Humanised monomeric RadA in complex with 5-methyl indole | | Descriptor: | 5-METHYL INDOLE, 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 (1.589 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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2ER6
 | | The structure of a synthetic pepsin inhibitor complexed with endothiapepsin. | | Descriptor: | ENDOTHIAPEPSIN, H-256 peptide | | Authors: | Cooper, J.B, Foundling, S.I, Szelke, M, Blundell, T.L. | | Deposit date: | 1990-10-13 | | Release date: | 1991-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of a synthetic pepsin inhibitor complexed with endothiapepsin
Eur.J.Biochem., 169, 1987
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2ER0
 | | X-RAY STUDIES OF ASPARTIC PROTEINASE-STATINE INHIBITOR COMPLEXES | | Descriptor: | ENDOTHIAPEPSIN, L364,099 | | Authors: | Cooper, J.B, Foundling, S.I, Boger, J, Blundell, T.L. | | Deposit date: | 1990-10-20 | | Release date: | 1991-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | X-ray studies of aspartic proteinase-statine inhibitor complexes.
Biochemistry, 28, 1989
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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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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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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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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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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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5J1R
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one at 1.92A resolution | | Descriptor: | 3-(furan-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: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 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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6ERD
 | | Crystal structure of a putative acetyltransferase from Bacillus cereus species. | | Descriptor: | Aminoglycoside N6'-acetyltransferase, CHLORIDE ION, GLYCEROL | | Authors: | Silvestre, H.L, Bolanos-Garcia, V.M, Asensio, J.L, Blundell, T.L, Bastida, A. | | Deposit date: | 2017-10-18 | | Release date: | 2018-09-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Functional and structural characterisation of RimL from Bacillus cereus, a new N alpha-acetyltransferase of ribosomal proteins that was wrongly assigned as an aminoglycosyltransferase.
Int.J.Biol.Macromol., 263, 2024
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5J3L
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 1-((2-cyclopentylethyl)sulfonyl)pyrrolidine at 1.66A resolution | | Descriptor: | 1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine, HTH-type transcriptional regulator EthR | | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2016-03-31 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.66 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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5STD
 | | SCYTALONE DEHYDRATASE PLUS INHIBITOR 2 | | Descriptor: | (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE, CALCIUM ION, Scytalone dehydratase | | Authors: | Wawrzak, Z, Sandalova, T, Steffens, J.J, Basarab, G.S, Lundqvist, T, Lindqvist, Y, Jordan, D.B. | | Deposit date: | 1999-02-10 | | Release date: | 1999-12-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Proteins, 35, 1999
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4ZY8
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