Author results

3R5L
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824
Descriptor:Deazaflavin-dependent nitroreductase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayyar, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-18
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5P
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824
Descriptor:Deazaflavin-dependent nitroreductase, SULFATE ION
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-19
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5R
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824, WITH CO-FACTOR F420
Descriptor:Deazaflavin-dependent nitroreductase, COENZYME F420
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-19
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.101 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5W
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824, WITH CO-FACTOR F420
Descriptor:Deazaflavin-dependent nitroreductase, COENZYME F420
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.786 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5Y
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STRUCTURE OF A DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM NOCARDIA FARCINICA, WITH CO-FACTOR F420
Descriptor:Putative uncharacterized protein, COENZYME F420
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5Z
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STRUCTURE OF A DEAZAFLAVIN-DEPENDENT REDUCTASE FROM NOCARDIA FARCINICA, WITH CO-FACTOR F420
Descriptor:Putative uncharacterized protein, COENZYME F420, SULFATE ION
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.503 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
5F91
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FUMARATE HYDRATASE OF MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH FORMATE AND ALLOSTERIC MODULATOR (N-(5-(AZEPAN-1-YLSULFONYL)-2-METHOXYPHENYL)-2-(4-OXO-3,4-DIHYDROPHTHALAZIN-1-YL)ACETAMIDE)
Descriptor:Fumarate hydratase class II, ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide, CHLORIDE ION, ...
Authors:Kasbekar, M., Fischer, G., Mott, B.T., Yasgar, A., Hyvonen, M., Boshoff, H.I., Abell, C., Barry, C.E., Thomas, C.J.
Deposit date:2015-12-09
Release date:2016-06-22
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Proc.Natl.Acad.Sci.USA, 113, 2016
5F92
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FUMARATE HYDRATASE OF MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH FORMATE
Descriptor:Fumarate hydratase class II, FORMIC ACID, CHLORIDE ION, ...
Authors:Kasbekar, M., Fischer, G., Mott, B.T., Yasgar, A., Hyvonen, M., Boshoff, H.I., Abell, C., Barry, C.E., Thomas, C.J.
Deposit date:2015-12-09
Release date:2016-06-22
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.859 Å)
Cite:Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Proc.Natl.Acad.Sci.USA, 113, 2016
4QVB
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MYCOBACTERIUM TUBERCULOSIS PROTEIN RV1155 IN COMPLEX WITH CO-ENZYME F420
Descriptor:Rv1155 protein, FORMIC ACID, 1,3-PROPANDIOL, ...
Authors:Mashalidis, E.H., Gittis, A.G., Tomczak, A., Abell, C., Barry III, C.E., Garboczi, D.N.
Deposit date:2014-07-14
Release date:2015-02-25
Last modified:2015-05-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular insights into the binding of coenzyme F420 to the conserved protein Rv1155 from Mycobacterium tuberculosis.
Protein Sci., 24, 2015
3DWZ
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MEROPENEM COVALENT ADDUCT WITH TB BETA-LACTAMASE
Descriptor:Beta-lactamase, PHOSPHATE ION, (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Authors:Tremblay, L.W., Hugonnet, J.E., Blanchard, J.S.
Deposit date:2008-07-23
Release date:2009-03-10
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Meropenem-clavulanate is effective against extensively drug-resistant Mycobacterium tuberculosis
Science, 323, 2009
3RUX
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CRYSTAL STRUCTURE OF BIOTIN-PROTEIN LIGASE BIRA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN ACYLSULFAMIDE BISUBSTRATE INHIBITOR
Descriptor:BirA bifunctional protein, 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
Authors:Geders, T.W., Finzel, B.C.
Deposit date:2011-05-05
Release date:2011-12-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Bisubstrate Adenylation Inhibitors of Biotin Protein Ligase from Mycobacterium tuberculosis.
Chem.Biol., 18, 2011
3TFT
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CRYSTAL STRUCTURE OF 7,8-DIAMINOPELARGONIC ACID SYNTHASE (BIOA) FROM MYCOBACTERIUM TUBERCULOSIS, PRE-REACTION COMPLEX WITH A 3,6-DIHYDROPYRID-2-ONE HETEROCYCLE INHIBITOR
Descriptor:Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, DIMETHYL SULFOXIDE
Authors:Geders, T.W., Finzel, B.C.
Deposit date:2011-08-16
Release date:2011-10-19
Last modified:2011-11-23
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis.
J.Am.Chem.Soc., 133, 2011
3TFU
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CRYSTAL STRUCTURE OF 7,8-DIAMINOPELARGONIC ACID SYNTHASE (BIOA) FROM MYCOBACTERIUM TUBERCULOSIS, POST-REACTION COMPLEX WITH A 3,6-DIHYDROPYRID-2-ONE HETEROCYCLE INHIBITOR
Descriptor:Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate, DIMETHYL SULFOXIDE
Authors:Geders, T.W., Finzel, B.C.
Deposit date:2011-08-16
Release date:2011-10-19
Last modified:2011-11-23
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis.
J.Am.Chem.Soc., 133, 2011
5IOY
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STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH N-(CYCLOPENTYLMETHYL)PYRROLIDINE-1-CARBOXAMIDE AT 1.77A RESOLUTION
Descriptor:TetR-family transcriptional regulatory repressor protein, N-(cyclopentylmethyl)pyrrolidine-1-carboxamide, SULFATE ION
Authors:Blaszczyk, M., Surade, S., Nikiforov, P.O., Abell, C., Blundell, T.L.
Deposit date:2016-03-09
Release date:2017-03-29
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
5IOZ
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STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH N-(CYCLOPENTYLMETHYL)CYCLOPENTANECARBOXAMIDE AT 2.02A RESOLUTION
Descriptor:TetR-family transcriptional regulatory repressor protein, N-(cyclopentylmethyl)cyclopentanecarboxamide
Authors:Blaszczyk, M., Surade, S., Nikiforov, P.O., Abell, C., Blundell, T.L.
Deposit date:2016-03-09
Release date:2017-03-29
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
5IP6
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STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH N-((TETRAHYDROFURAN-3-YL)METHYL)PYRROLIDINE-1-CARBOXAMIDE AT 1.93A RESOLUTION
Descriptor:TetR-family transcriptional regulatory repressor protein, N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
Authors:Blaszczyk, M., Surade, S., Nikiforov, P.O., Abell, C., Blundell, T.L.
Deposit date:2016-03-09
Release date:2017-03-29
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
5IPA
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STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH (E)-3-(FURAN-3-YL)-1-(PYRROLIDIN-1-YL)PROP-2-EN-1-ONE AT 1.78A RESOLUTION
Descriptor:TetR-family transcriptional regulatory repressor protein, (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
Authors:Blaszczyk, M., Surade, S., Nikiforov, P.O., Abell, C., Blundell, T.L.
Deposit date:2016-03-09
Release date:2017-03-29
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
5J1R
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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:EthR, 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
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:2017-09-13
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
5J1U
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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:2017-09-13
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
5J1Y
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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:EthR, 3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
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:2017-12-06
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
5J3L
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STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 1-((2-CYCLOPENTYLETHYL)SULFONYL)PYRROLIDINE AT 1.66A RESOLUTION
Descriptor:HTH-type transcriptional regulator EthR, 1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
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:2017-09-13
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
5K4X
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M. THERMORESISTIBLE IMPDH IN COMPLEX WITH IMP AND COMPOUND 1
Descriptor:Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide, INOSINIC ACID
Authors:Pacitto, A., Ascher, D.B., Blundell, T.L.
Deposit date:2016-05-22
Release date:2016-10-19
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
5K4Z
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M. THERMORESISTIBLE IMPDH IN COMPLEX WITH IMP AND COMPOUND 6
Descriptor:Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, INOSINIC ACID, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide
Authors:Pacitto, A., Ascher, D.B., Blundell, T.L.
Deposit date:2016-05-22
Release date:2016-10-19
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
5NZ0
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STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH LINEZOLID
Descriptor:HTH-type transcriptional regulator EthR, N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide, 1,2-ETHANEDIOL
Authors:Blaszczyk, M., Mendes, V., Nikiforov, P.O., Blundell, T.L.
Deposit date:2017-05-12
Release date:2018-05-30
Method:X-RAY DIFFRACTION (1.825 Å)
Cite:The antibiotics linezolid and sutezolid are ligands for Mycobacterium tuberculosis EthR
To Be Published
5NZ1
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STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH SUTEZOLID
Descriptor:HTH-type transcriptional regulator EthR, ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide
Authors:Mendes, V., Blaszczyk, M., Nikiforov, P.O., Blundell, T.L.
Deposit date:2017-05-12
Release date:2018-05-30
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:The antibiotics linezolid and sutezolid are ligands for Mycobacterium tuberculosis EthR
To Be Published