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6G6V
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BU of 6g6v by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 4-(2-carboxybenzoyl)-2-nitrobenzoic acid at 1.9A resolution.
Descriptor: 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2018-04-03
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.942 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6QMH
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BU of 6qmh by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-3-yl)propanoic acid at 1.6A resolution.
Descriptor: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.837 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6QMF
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BU of 6qmf by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-[3-(1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.
Descriptor: 3-indol-1-ylpropanoic acid, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.771 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6QMI
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BU of 6qmi by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-1-yl)propanoic acid at 1.7A resolution.
Descriptor: 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.781 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
6QMG
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BU of 6qmg by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.
Descriptor: INDOLYLPROPIONIC ACID, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2019-02-07
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
5MXV
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BU of 5mxv by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK1107112A at 1.63A resolution
Descriptor: 3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide, HTH-type transcriptional regulator EthR
Authors:Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L.
Deposit date:2017-01-24
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.626 Å)
Cite:Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
5MYR
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BU of 5myr by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK735816A at 1.83A resolution
Descriptor: 6-fluoranyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine, HTH-type transcriptional regulator EthR
Authors:Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L.
Deposit date:2017-01-27
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.828 Å)
Cite:Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
5MYW
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BU of 5myw by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound SB-435634 at 1.77A resolution
Descriptor: HTH-type transcriptional regulator EthR, ~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
Authors:Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L.
Deposit date:2017-01-30
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
5MYN
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BU of 5myn by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK445886A at 1.56A resolution
Descriptor: HTH-type transcriptional regulator EthR, ~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine
Authors:Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L.
Deposit date:2017-01-27
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.564 Å)
Cite:Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
5MYT
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BU of 5myt by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK921295A at 1.61A resolution
Descriptor: 4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide, HTH-type transcriptional regulator EthR
Authors:Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L.
Deposit date:2017-01-27
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
5MYL
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BU of 5myl by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK1570606A at 1.72A resolution
Descriptor: 2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide, HTH-type transcriptional regulator EthR
Authors:Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L.
Deposit date:2017-01-27
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.724 Å)
Cite:Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
5MYS
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BU of 5mys by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK920684A at 1.59A resolution
Descriptor: 2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide, HTH-type transcriptional regulator EthR
Authors:Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L.
Deposit date:2017-01-27
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
5IOY
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BU of 5ioy by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)pyrrolidine-1-carboxamide at 1.77A resolution
Descriptor: N-(cyclopentylmethyl)pyrrolidine-1-carboxamide, SULFATE ION, TetR-family transcriptional regulatory repressor protein
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:2024-01-10
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
5IPA
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BU of 5ipa by Molmil
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: (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one, TetR-family transcriptional regulatory repressor protein
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:2024-01-10
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
5IOZ
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BU of 5ioz by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)cyclopentanecarboxamide at 2.02A resolution
Descriptor: N-(cyclopentylmethyl)cyclopentanecarboxamide, TetR-family transcriptional regulatory repressor protein
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:2024-01-10
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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BU of 5ip6 by Molmil
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: N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide, TetR-family transcriptional regulatory repressor protein
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:2024-01-10
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
5J1U
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BU of 5j1u by Molmil
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
5J1Y
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BU of 5j1y by Molmil
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
5J1R
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BU of 5j1r by Molmil
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
5J3L
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BU of 5j3l by Molmil
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
5NZ0
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BU of 5nz0 by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with linezolid
Descriptor: 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR, N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
Authors:Blaszczyk, M, Mendes, V, Nikiforov, P.O, Blundell, T.L.
Deposit date:2017-05-12
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.825 Å)
Cite:The antibiotics linezolid and sutezolid are ligands for Mycobacterium tuberculosis EthR
To Be Published
6TH2
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BU of 6th2 by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-18
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.844 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
6TGV
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BU of 6tgv by Molmil
Crystal structure of Mycobacterium smegmatis CoaBC in complex with CTP and FMN
Descriptor: 1,2-ETHANEDIOL, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein CoaBC, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-18
Release date:2020-11-25
Last modified:2021-06-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
6THC
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BU of 6thc by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone
Descriptor: (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone, ACETATE ION, CALCIUM ION, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-19
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.033 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
5JIJ
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BU of 5jij by Molmil
Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase (APO form).
Descriptor: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Alpha,alpha-trehalose-phosphate synthase
Authors:Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L.
Deposit date:2016-04-22
Release date:2017-05-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.82 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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