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5AGR
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BU of 5agr by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Descriptor: 1,2-ETHANEDIOL, 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine, LEUCINE, ...
Authors:Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
Deposit date:2015-02-03
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5AGT
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BU of 5agt by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-4-chloro-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Descriptor: 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine, GLYCEROL, LEUCINE--TRNA LIGASE, ...
Authors:Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
Deposit date:2015-02-03
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5AGS
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BU of 5ags by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct 3-(Aminomethyl)-4-bromo-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Descriptor: 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE, LEUCYL-TRNA SYNTHETASE, METHIONINE
Authors:Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
Deposit date:2015-02-03
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
3ZJU
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BU of 3zju by Molmil
Ternary complex of E .coli leucyl-tRNA synthetase, tRNA(Leu) and the benzoxaborole AN3016 in the editing conformation
Descriptor: LEUCYL-TRNA SYNTHETASE, MAGNESIUM ION, TRNALEU5 UAA ISOACCEPTOR
Authors:Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
3ZJV
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BU of 3zjv by Molmil
Ternary complex of E .coli leucyl-tRNA synthetase, tRNA(Leu) and the benzoxaborole AN3213 in the editing conformation
Descriptor: LEUCINE--TRNA LIGASE, TRNALEU5 UAA ISOACCEPTOR
Authors:Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
3ZJT
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BU of 3zjt by Molmil
Ternary complex of E.coli leucyl-tRNA synthetase, tRNA(Leu)574 and the benzoxaborole AN3017 in the editing conformation
Descriptor: LEUCYL-TRNA SYNTHETASE, MAGNESIUM ION, TRNALEU5 UAA ISOACCEPTOR
Authors:Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
2V0G
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BU of 2v0g by Molmil
LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A tRNA(leu) transcript with 5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1- BENZOXABOROLE (AN2690) forming an adduct to the ribose of adenosine- 76 in the enzyme editing site.
Descriptor: AMINOACYL-TRNA SYNTHETASE, LEUCINE, MERCURY (II) ION, ...
Authors:Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K.
Deposit date:2007-05-14
Release date:2007-07-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site.
Science, 316, 2007
2V0C
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BU of 2v0c by Molmil
LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE In the synthetic site and an adduct of AMP with 5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole (AN2690) in the editing site
Descriptor: AMINOACYL-TRNA SYNTHETASE, LEUCINE, SULFATE ION, ...
Authors:Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K.
Deposit date:2007-05-14
Release date:2007-07-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site.
Science, 316, 2007
2WFD
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BU of 2wfd by Molmil
Structure of the human cytosolic leucyl-tRNA synthetase editing domain
Descriptor: LEUCYL-TRNA SYNTHETASE, CYTOPLASMIC
Authors:Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S.
Deposit date:2009-04-03
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
2WFE
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BU of 2wfe by Molmil
Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain
Descriptor: CYTOSOLIC LEUCYL-TRNA SYNTHETASE
Authors:Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S.
Deposit date:2009-04-04
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
2WFG
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BU of 2wfg by Molmil
Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain bound to a benzoxaborole-AMP adduct
Descriptor: CYTOSOLIC LEUCYL-TRNA SYNTHETASE, [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
Authors:Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S.
Deposit date:2009-04-05
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
5FOG
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BU of 5fog by Molmil
Crystal structure of hte Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of norvaline (Nv2AA)
Descriptor: 1,2-ETHANEDIOL, 2'-(L-NORVALYL)AMINO-2'-DEOXYADENOSINE, LEUCYL-TRNA SYNTHETASE, ...
Authors:Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S.
Deposit date:2015-11-20
Release date:2016-08-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5FOM
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BU of 5fom by Molmil
Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with the adduct AMP-AN6426
Descriptor: 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine, LEUCYL-TRNA SYNTHETASE, PHOSPHATE ION
Authors:Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S.
Deposit date:2015-11-24
Release date:2016-08-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5FON
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BU of 5fon by Molmil
Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain (apo structure)
Descriptor: LEUCYL-TRNA SYNTHETASE
Authors:Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S.
Deposit date:2015-11-24
Release date:2016-08-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5FOL
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BU of 5fol by Molmil
Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of isoeucine (Ile2AA)
Descriptor: 2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE, LEUCYL-TRNA SYNTHETASE, PHOSPHATE ION
Authors:Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S.
Deposit date:2015-11-24
Release date:2016-08-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
3O0J
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BU of 3o0j by Molmil
PDE4B In complex with ligand an2898
Descriptor: 1,2-ETHANEDIOL, 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile, MAGNESIUM ION, ...
Authors:Alley, M.R.K, Zhou, Y.
Deposit date:2010-07-19
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Boron-based phosphodiesterase inhibitors show novel binding of boron to PDE4 bimetal center.
Febs Lett., 586, 2012
5W07
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BU of 5w07 by Molmil
CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.
Descriptor: (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH]
Authors:Abendroth, J, Edwards, T.E, Lorimer, D.
Deposit date:2017-05-30
Release date:2018-06-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA
To Be Published
5NNO
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BU of 5nno by Molmil
Structure of TbALDH3 complexed with NAD and AN3057 aldehyde
Descriptor: 4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde, Aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Zoltner, M, Zhang, N, Horn, D, Field, M.C.
Deposit date:2017-04-10
Release date:2017-04-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Host-parasite co-metabolic activation of antitrypanosomal aminomethyl-benzoxaboroles.
PLoS Pathog., 14, 2018
5FOD
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BU of 5fod by Molmil
Crystal structure of the P.falciparum cytosolic leucyl-tRNA synthetase editing domain (space group P1) containing deletions of insertions 1 and 3
Descriptor: 1,2-ETHANEDIOL, LEUCYL-TRNA SYNTHETASE
Authors:Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J.
Deposit date:2015-11-19
Release date:2016-06-22
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5FO4
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BU of 5fo4 by Molmil
Crystal structure of the P.falciparum cytosolic leucyl-tRNA synthetase editing domain (space group P1)
Descriptor: LEUCYL TRNA SYNTHASE
Authors:Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J.
Deposit date:2015-11-18
Release date:2016-06-22
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5FOF
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Crystal structure of the P.knowlesi cytosolic leucyl-tRNA synthetase editing domain
Descriptor: LEUCYL-TRNA SYNTHETASE
Authors:Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J.
Deposit date:2015-11-19
Release date:2016-06-22
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5FOC
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Crystal structure of the P.falciparum cytosolic leucyl-tRNA synthetase editing domain (space group P21)
Descriptor: LEUCYL-TRNA SYNTHETASE
Authors:Palencia, A, Sonoiki, E, Guo, D, Ahyong, V, Dong, C, Li, X, Hernandez, V.S, Gut, J, Legac, J, Cooper, R, Alley, M.R.K, Freund, Y.R, DeRisi, J, Cusack, S, Rosenthal, P.J.
Deposit date:2015-11-19
Release date:2016-06-22
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Anti-Malarial Benzoxaboroles Target P. Falciparum Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016

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