2BT0
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![BU of 2bt0 by Molmil](/molmil-images/mine/2bt0) | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | Descriptor: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP90-ALPHA | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | Deposit date: | 2005-05-24 | Release date: | 2005-06-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design. J. Med. Chem., 48, 2005
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3MMS
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![BU of 3mms by Molmil](/molmil-images/mine/3mms) | Crystal structure of Streptococcus pneumoniae MTA/SAH nucleosidase in complex with 8-aminoadenine | Descriptor: | 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase, 9H-purine-6,8-diamine, GLYCEROL | Authors: | Siu, K.K.W, Lee, J.E, Horvatin-Mrakovcic, C, Howell, P.L. | Deposit date: | 2010-04-20 | Release date: | 2010-05-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of Streptococcus pneumoniae MTA/SAH nucleosidase in complex with 8-aminoadenine TO BE PUBLISHED
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6YCM
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![BU of 6ycm by Molmil](/molmil-images/mine/6ycm) | Crystal structure of GcoA T296S bound to p-vanillin | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, cytochrome P450 subunit, ... | Authors: | Mallinson, S.J.B, Hinchen, D.J, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | Deposit date: | 2020-03-18 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au, 1, 2021
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1RZU
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![BU of 1rzu by Molmil](/molmil-images/mine/1rzu) | Crystal structure of the glycogen synthase from A. tumefaciens in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Glycogen synthase 1 | Authors: | Buschiazzo, A, Guerin, M.E, Ugalde, J.E, Ugalde, R.A, Shepard, W, Alzari, P.M. | Deposit date: | 2003-12-29 | Release date: | 2004-08-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of glycogen synthase: homologous enzymes catalyze glycogen synthesis and degradation. Embo J., 23, 2004
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6YCI
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![BU of 6yci by Molmil](/molmil-images/mine/6yci) | Crystal structure of GcoA T296G bound to guaiacol | Descriptor: | Aromatic O-demethylase, cytochrome P450 subunit, Guaiacol, ... | Authors: | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | Deposit date: | 2020-03-18 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au, 1, 2021
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2XNX
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![BU of 2xnx by Molmil](/molmil-images/mine/2xnx) | BC1 fragment of streptococcal M1 protein in complex with human fibrinogen | Descriptor: | FIBRINOGEN ALPHA CHAIN, FIBRINOGEN BETA CHAIN, FIBRINOGEN GAMMA CHAIN, ... | Authors: | Macheboeuf, P, Y Fu, C, Zinkernagel, A.S, Johnson, J.E, Nizet, V, Ghosh, P. | Deposit date: | 2010-08-06 | Release date: | 2011-04-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Streptococcal M1 Protein Constructs a Pathological Host Fibrinogen Network Nature, 472, 2011
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2XZ1
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![BU of 2xz1 by Molmil](/molmil-images/mine/2xz1) | The Structure of the 2:2 (Fully Occupied) Complex Between Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean) and Acyl Carrier Protein. | Descriptor: | (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide, ACYL CARRIER PROTEIN 1, CHLOROPLASTIC, ... | Authors: | Guy, J.E, Moche, M, Whittle, E, Lengqvist, J, Shanklin, J, Lindqvist, Y. | Deposit date: | 2010-11-22 | Release date: | 2011-09-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Remote Control of Regioselectivity in Acyl-Acyl Carrier Protein-Desaturases. Proc.Natl.Acad.Sci.USA, 108, 2011
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2BZJ
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![BU of 2bzj by Molmil](/molmil-images/mine/2bzj) | CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU3 | Descriptor: | PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1, RUTHENIUM-PYRIDOCARBAZOLE-3 | Authors: | Debreczeni, J.E, Bullock, A, Knapp, S, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A. | Deposit date: | 2005-08-18 | Release date: | 2005-10-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal Structure of the Human Pim1 in Complex with Ruthenium Organometallic Ligands To be Published
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2BZK
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![BU of 2bzk by Molmil](/molmil-images/mine/2bzk) | CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH AMPPNP AND PIMTIDE | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PIMTIDE, PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1 | Authors: | Debreczeni, J.E, Bullock, A, Knapp, S, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A. | Deposit date: | 2005-08-18 | Release date: | 2005-11-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal Structure of the Human Pim1 in Complex with Amppnp and Pimtide To be Published
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2BZL
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![BU of 2bzl by Molmil](/molmil-images/mine/2bzl) | CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE N14 AT 1. 65 A RESOLUTION | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, TYROSINE-PROTEIN PHOSPHATASE, ... | Authors: | Debreczeni, J.E, Barr, A, Eswaran, J, Das, S, Burgess, N, Longman, E, Fedorov, O, Gileadi, O, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, Knapp, S. | Deposit date: | 2005-08-18 | Release date: | 2005-09-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of Human Protein Tyrosine Phosphatase 14 (Ptpn14) at 1.65-A Resolution. Proteins, 63, 2006
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2C07
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![BU of 2c07 by Molmil](/molmil-images/mine/2c07) | Oxoacyl-ACP reductase of Plasmodium falciparum | Descriptor: | 3-OXOACYL-(ACYL-CARRIER PROTEIN) REDUCTASE, SULFATE ION | Authors: | Urch, J.E, Wickramasinghe, S.R, Inglis, K.A, Muller, S, Fairlamb, A.H, van Aalten, D.M.F. | Deposit date: | 2005-08-26 | Release date: | 2005-10-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Kinetic, Inhibition and Structural Studies on 3-Oxoacyl-Acp Reductase from Plasmodium Falciparum, a Key Enzyme in Fatty Acid Biosynthesis. Biochem.J., 393, 2006
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1E5I
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![BU of 1e5i by Molmil](/molmil-images/mine/1e5i) | DELTA-R306 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH IRON AND 2-OXOGLUTARATE. | Descriptor: | 2-OXOGLUTARIC ACID, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION | Authors: | Lee, H.J, Lloyd, M.D, Harlos, K, Clifton, I.J, Baldwin, J.E, Schofield, C.J. | Deposit date: | 2000-07-26 | Release date: | 2001-07-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Kinetic and Crystallographic Studies on Deacetoxycephalosporin C Synthase (Daocs) J.Mol.Biol., 308, 2001
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2Y4T
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![BU of 2y4t by Molmil](/molmil-images/mine/2y4t) | |
2BU9
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![BU of 2bu9 by Molmil](/molmil-images/mine/2bu9) | Isopenicillin N synthase complexed with L-aminoadipoyl-L-cysteinyl-L- hexafluorovaline | Descriptor: | DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3',3'-HEXAFLUOROVALINE, FE (III) ION, ISOPENICILLIN N SYNTHETASE, ... | Authors: | Howard-Jones, A.R, Rutledge, P.J, Clifton, I.J, Adlington, R.M, Baldwin, J.E. | Deposit date: | 2005-06-09 | Release date: | 2005-09-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Unique Binding of a Non-Natural L,L,L-Substrate by Isopenicillin N Synthase Biochem.Biophys.Res.Commun., 336, 2005
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1E5H
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![BU of 1e5h by Molmil](/molmil-images/mine/1e5h) | DELTA-R307A DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH SUCCINATE AND CARBON DIOXIDE | Descriptor: | CARBON DIOXIDE, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION, ... | Authors: | Lee, H.J, Lloyd, M.D, Harlos, K, Clifton, I.J, Baldwin, J.E, Schofield, C.J. | Deposit date: | 2000-07-26 | Release date: | 2001-07-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Kinetic and Crystallographic Studies on Deacetoxycephalosporin C Synthase (Daocs) J.Mol.Biol., 308, 2001
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2BO5
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![BU of 2bo5 by Molmil](/molmil-images/mine/2bo5) | Bovine oligomycin sensitivity conferral protein N-terminal domain | Descriptor: | ATP SYNTHASE OLIGOMYCIN SENSITIVITY CONFERRAL PROTEIN | Authors: | Carbajo, R.J, Kellas, F.A, Runswick, M.J, Montgomery, M.G, Walker, J.E, Neuhaus, D. | Deposit date: | 2005-04-07 | Release date: | 2005-08-17 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure of the F1-binding domain of the stator of bovine F1Fo-ATPase and how it binds an alpha-subunit. J. Mol. Biol., 351, 2005
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5OGX
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![BU of 5ogx by Molmil](/molmil-images/mine/5ogx) | Crystal structure of Amycolatopsis cytochrome P450 reductase GcoB. | Descriptor: | BROMIDE ION, Cytochrome P450 reductase, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Mallinson, S.J.B, Johnson, C.W, Neidle, E.L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-07-13 | Release date: | 2018-07-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nat Commun, 9, 2018
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5IPF
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![BU of 5ipf by Molmil](/molmil-images/mine/5ipf) | Crystal structure of Hypoxanthine-guanine phosphoribosyltransferase from Schistosoma mansoni in complex with IMP | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase (HGPRT), INOSINIC ACID | Authors: | Romanello, L, Torini, J.R.S, Bird, L.E, Nettleship, J.E, Owens, R.J, DeMarco, R, Pereira, H.M, Brandao-Neto, J. | Deposit date: | 2016-03-09 | Release date: | 2017-03-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | In vitro and in vivo characterization of the multiple isoforms of Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferases. Mol. Biochem. Parasitol., 229, 2019
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5O2E
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![BU of 5o2e by Molmil](/molmil-images/mine/5o2e) | Crystal structure of NDM-1 in complex with hydrolyzed cefuroxime - new refinement | Descriptor: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | Deposit date: | 2017-05-20 | Release date: | 2018-12-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases. Drug Resist. Updat., 40, 2018
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2XXS
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![BU of 2xxs by Molmil](/molmil-images/mine/2xxs) | Solution structure of the N-terminal domain of the Shigella type III secretion protein MxiG | Descriptor: | PROTEIN MXIG | Authors: | McDowell, M.A, Johnson, S, Deane, J.E, McDonnell, J.M, Lea, S.M. | Deposit date: | 2010-11-11 | Release date: | 2011-07-06 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural and Functional Studies on the N-Terminal Domain of the Shigella Type III Secretion Protein Mxig. J.Biol.Chem., 286, 2011
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2XZ0
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![BU of 2xz0 by Molmil](/molmil-images/mine/2xz0) | The Structure of the 2:1 (Partially Occupied) Complex Between Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean) and Acyl Carrier Protein. | Descriptor: | 1,2-ETHANEDIOL, ACYL CARRIER PROTEIN 1, CHLOROPLASTIC, ... | Authors: | Moche, M, Guy, J.E, Whittle, E, Lengqvist, J, Shanklin, J, Lindqvist, Y. | Deposit date: | 2010-11-22 | Release date: | 2011-09-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Remote Control of Regioselectivity in Acyl-Acyl Carrier Protein-Desaturases. Proc.Natl.Acad.Sci.USA, 108, 2011
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3RKP
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![BU of 3rkp by Molmil](/molmil-images/mine/3rkp) | Crystal structure of BcpA*(D312A), the major pilin subunit of Bacillus cereus | Descriptor: | Collagen adhesion protein | Authors: | Hendrickx, A.P, Poor, C.B, Jureller, J.E, Budzik, J.M, He, C, Schneewind, O. | Deposit date: | 2011-04-18 | Release date: | 2012-05-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.243 Å) | Cite: | Isopeptide bonds of the major pilin protein BcpA influence pilus structure and bundle formation on the surface of Bacillus cereus. Mol.Microbiol., 85, 2012
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5NZP
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![BU of 5nzp by Molmil](/molmil-images/mine/5nzp) | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Hydroxybenzisoxazole | Descriptor: | 1,2-benzoxazol-3-ol, D-3-phosphoglycerate dehydrogenase | Authors: | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | Deposit date: | 2017-05-14 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer. Oncotarget, 9, 2018
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6YJ2
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![BU of 6yj2 by Molmil](/molmil-images/mine/6yj2) | Structural and DNA binding studies of the transcriptional repressor Rv2506 (BkaR) from Mycobacterium tuberculosis supports a role in L-Leucine catabolism | Descriptor: | GLYCEROL, Probable transcriptional regulatory protein (Probably TetR-family) | Authors: | Keep, N.H, Pritchard, J.E, Sula, A, Cole, A.R, Kendall, S.L. | Deposit date: | 2020-04-02 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and DNA binding studies of the transcriptional repressor Rv2506 (BkaR) from Mycobacterium tuberculosis supports a role in L-Leucine catabolism To be published
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6YL2
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![BU of 6yl2 by Molmil](/molmil-images/mine/6yl2) | Structural and DNA binding studies of the transcriptional repressor Rv2506 (BkaR) from Mycobacterium tuberculosis supports a role in L-Leucine catabolism | Descriptor: | DNA (5'-D(*AP*CP*GP*TP*TP*AP*AP*TP*GP*AP*CP*GP*AP*TP*TP*AP*AP*CP*CP*G)-3'), DNA (5'-D(*CP*GP*GP*TP*TP*AP*AP*TP*CP*GP*TP*CP*AP*TP*TP*AP*AP*CP*GP*T)-3'), Probable transcriptional regulatory protein (Probably TetR-family) | Authors: | Keep, N.H, Pritchard, J.E, Sula, A, Cole, A.R, Kendall, S.L. | Deposit date: | 2020-04-06 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structural and DNA binding studies of the transcriptional repressor Rv2506 (BkaR) from Mycobacterium tuberculosis supports a role in L-Leucine catabolism To be published
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