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4CVY
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BU of 4cvy by Molmil
Crystal structure of the M. tuberculosis sulfate ester dioxygenase Rv3406 in complex with iron.
Descriptor: DIOXYGENASE RV3406/MT3514, FE (III) ION, NITRATE ION
Authors:Neres, J, Hartkoorn, R.C, Chiarelli, L.R, Gadupudi, R, Pasca, M, Mori, G, Farina, D, Salina, S, Makarov, V, Kolly, G.S, Molteni, E, Binda, C, Dhar, N, Ferrari, S, Brodin, P, Delorme, V, Landry, V, de Jesus Lopes Ribeiro, A.L, Saxena, P, Pojer, F, Venturelli, A, Carta, A, Luciani, R, Porta, A, Zanoni, G, De Rossi, E, Costi, M.P, Riccardi, G, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
Acs Chem.Biol., 10, 2015
6G83
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BU of 6g83 by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with sPBTZ169 (sulfonylPBTZ)
Descriptor: Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium
Authors:Piton, J, Makarov, V, Cole, S.T.
Deposit date:2018-04-07
Release date:2018-08-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Drug Design and Characterization of Sulfonyl-Piperazine Benzothiazinone Inhibitors of DprE1 from Mycobacterium tuberculosis.
Antimicrob. Agents Chemother., 62, 2018
4EMN
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BU of 4emn by Molmil
Crystal structure of RpfB catalytic domain in complex with benzamidine
Descriptor: BENZAMIDINE, Probable resuscitation-promoting factor rpfB, SULFATE ION
Authors:Ruggiero, A, Marchant, J, Squeglia, F, Makarov, V, De Simone, A, Berisio, R.
Deposit date:2012-04-12
Release date:2013-02-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Molecular determinants of inactivation of the resuscitation promoting factor B from Mycobacterium tuberculosis.
J.Biomol.Struct.Dyn., 31, 2013
4NCR
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BU of 4ncr by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169
Descriptor: 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2013-10-25
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Towards a new combination therapy for tuberculosis with next generation benzothiazinones.
EMBO Mol Med, 6, 2014
4P8T
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BU of 4p8t by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129
Descriptor: (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-04-01
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8N
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BU of 4p8n by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118
Descriptor: 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8K
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BU of 4p8k by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty38c
Descriptor: 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, Probable decaprenylphosphoryl-beta-D-ribose oxidase
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8L
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BU of 4p8l by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c
Descriptor: 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8C
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BU of 4p8c by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127
Descriptor: (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8M
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BU of 4p8m by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114
Descriptor: (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8P
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BU of 4p8p by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127
Descriptor: (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8Y
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BU of 4p8y by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c
Descriptor: 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-04-01
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
5A79
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BU of 5a79 by Molmil
Novel inter-subunit contacts in Barley Stripe Mosaic Virus revealed by cryo-EM
Descriptor: CAPSID PROTEIN, RNA
Authors:Clare, D.K, Pechnikova, E, Skurat, E, Makarov, V, Sokolova, O.S, Solovyev, A.G, V Orlova, E.
Deposit date:2015-07-03
Release date:2015-09-02
Last modified:2017-08-23
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Novel Inter-Subunit Contacts in Barley Stripe Mosaic Virus Revealed by Cryo-Electron Microscopy.
Structure, 23, 2015
5A7A
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BU of 5a7a by Molmil
Novel inter-subunit contacts in Barley Stripe Mosaic Virus revealed by cryo-EM
Descriptor: BARLEY STRIPE MOSAIC VIRUS NARROW, RNA
Authors:Clare, D.K, Pechnikova, E, Skurat, E, Makarov, V, Sokolova, O.S, Solovyev, A.G, V Orlova, E.
Deposit date:2015-07-03
Release date:2015-09-02
Last modified:2017-08-23
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Novel Inter-Subunit Contacts in Barley Stripe Mosaic Virus Revealed by Cryo-Electron Microscopy.
Structure, 23, 2015
4ZDK
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BU of 4zdk by Molmil
Crystal structure of the M. tuberculosis CTP synthase PyrG in complex with UTP, AMP-PCP and oxonorleucine
Descriptor: 5-OXO-L-NORLEUCINE, CTP synthase, MAGNESIUM ION, ...
Authors:Bellinzoni, M, Barilone, N, Alzari, P.M.
Deposit date:2015-04-17
Release date:2015-07-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.49 Å)
Cite:Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
4ZIL
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BU of 4zil by Molmil
Crystal structure of Rv2466c and oxidoreductase from Mycobacterium tuberculosis in its reduced state
Descriptor: DSBA oxidoreductase, MAGNESIUM ION
Authors:Albesa-Jove, D, Urresti, S, Comino, N, Tersa, M, Guerin, M.E.
Deposit date:2015-04-28
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.507 Å)
Cite:The Redox State Regulates the Conformation of Rv2466c to Activate the Antitubercular Prodrug TP053.
J.Biol.Chem., 290, 2015
4ZDJ
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BU of 4zdj by Molmil
Crystal structure of the M. tuberculosis CTP synthase PyrG in complex with two UTP molecules
Descriptor: CTP synthase, GLYCEROL, MAGNESIUM ION, ...
Authors:Bellinzoni, M, Barilone, N, Alzari, P.M.
Deposit date:2015-04-17
Release date:2015-07-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
4ZDI
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BU of 4zdi by Molmil
Crystal structure of the M. tuberculosis CTP synthase PyrG (apo form)
Descriptor: CALCIUM ION, CTP synthase
Authors:Bellinzoni, M, Barilone, N, Alzari, P.M.
Deposit date:2015-04-17
Release date:2015-07-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.52 Å)
Cite:Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
2WZV
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BU of 2wzv by Molmil
Crystal structure of the FMN-dependent nitroreductase NfnB from Mycobacterium smegmatis
Descriptor: FLAVIN MONONUCLEOTIDE, GLYCEROL, NFNB PROTEIN, ...
Authors:Bellinzoni, M, Manina, G, Riccardi, G, Alzari, P.M.
Deposit date:2009-12-03
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Biological and Structural Characterization of the Mycobacterium Smegmatis Nitroreductase Nfnb, and its Role in Benzothiazinone Resistance
Mol.Microbiol., 77, 2010
2WZW
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BU of 2wzw by Molmil
Crystal structure of the FMN-dependent nitroreductase NfnB from Mycobacterium smegmatis in complex with NADPH
Descriptor: FLAVIN MONONUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NFNB PROTEIN, ...
Authors:Bellinzoni, M, Manina, G, Riccardi, G, Alzari, P.M.
Deposit date:2009-12-03
Release date:2010-07-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Biological and Structural Characterization of the Mycobacterium Smegmatis Nitroreductase Nfnb, and its Role in Benzothiazinone Resistance
Mol.Microbiol., 77, 2010
7T9P
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BU of 7t9p by Molmil
Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain native virion
Descriptor: viral protein 1, viral protein 2, viral protein 3, ...
Authors:Fu, J, Klose, T, Kuhn, R.J, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-12-19
Release date:2023-01-25
Method:ELECTRON MICROSCOPY (2 Å)
Cite:Isoxazole-3-Carboxamide Derivatives of Pleconaril Destabilize the Viral Capsid of Enterovirus-D68
To Be Published
7TAF
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BU of 7taf by Molmil
Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain virion in complex with inhibitor 11526092
Descriptor: N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide, viral protein 1, viral protein 2, ...
Authors:Fu, J, Klose, T, Kuhn, R.J, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-12-20
Release date:2023-01-25
Method:ELECTRON MICROSCOPY (2 Å)
Cite:Isoxazole-3-Carboxamide Derivatives of Pleconaril Destabilize the Viral Capsid of Enterovirus-D68
To Be Published
7TAH
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BU of 7tah by Molmil
Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain in complex with inhibitor 11526091 (no/low occupancy-no inhibitor modeled)
Descriptor: viral protein 1, viral protein 2, viral protein 3, ...
Authors:Fu, J, Klose, T, Kuhn, R.J, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-12-20
Release date:2023-01-25
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:Isoxazole-3-Carboxamide Derivatives of Pleconaril Destabilize the Viral Capsid of Enterovirus-D68
To Be Published
7TAJ
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BU of 7taj by Molmil
Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain in complex with inhibitor 11526093 (no/low occupancy-no inhibitor modeled)
Descriptor: viral protein 1, viral protein 2, viral protein 3, ...
Authors:Fu, J, Klose, T, Kuhn, R.J, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-12-20
Release date:2023-01-25
Method:ELECTRON MICROSCOPY (2 Å)
Cite:Isoxazole-3-Carboxamide Derivatives of Pleconaril Destabilize the Viral Capsid of Enterovirus-D68
To Be Published
7TAG
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BU of 7tag by Molmil
Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain virion in complex with pleconaril
Descriptor: 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE, viral protein 1, viral protein 2, ...
Authors:Fu, J, Klose, T, Kuhn, R.J, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-12-20
Release date:2023-01-25
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Isoxazole-3-Carboxamide Derivatives of Pleconaril Destabilize the Viral Capsid of Enterovirus-D68
To Be Published

 

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