4P8C
 
 | | 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
 | | 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
 | | 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
|
|
4PFA
 | |
4P8Y
 | | 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
|
|
4AUT
 | | Crystal structure of the tuberculosis drug target Decaprenyl- Phosphoryl-beta-D-Ribofuranose-2-oxidoreductase (DprE1) from Mycobacterium smegmatis | | Descriptor: | DECAPRENYL-PHOSPHORYL-BETA-D-RIBOFURANOSE-2-OXIDOREDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Neres, J, Pojer, F, Molteni, E, Chiarelli, L.R, Dhar, N, Boy-Rottger, S, Buroni, S, Fullam, E, Degiacomi, G, Lucarelli, A, Read, R.J, Zanoni, G, Edmondson, D.E, De Rossi, E, Pasca, M, Riccardi, G, Mattevi, A, Dyson, P.J, Cole, S.T, Binda, C. | | Deposit date: | 2012-05-21 | | Release date: | 2012-09-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for Benzothiazinone-Mediated Killing of Mycobacterium Tuberculosis.
Sci. Transl. Med., 4, 2012
|
|
4F4Q
 | | Crystal structure of M. smegmatis DprE1 in complex with FAD and covalently bound BTZ043 | | Descriptor: | 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, DprE1, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Neres, J, Pojer, F, Molteni, E, Chiarelli, L, Riccardi, G, Mattevi, A, Cole, S.T, Binda, C. | | Deposit date: | 2012-05-11 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.619 Å) | | Cite: | Structural Basis for Benzothiazinone-Mediated Killing of Mycobacterium tuberculosis.
Sci Transl Med, 4, 2012
|
|
4CVY
 | | 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
|
|
4NCR
 | | 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
 | | 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
|
|
4PFD
 | |
4P8H
 | | Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Probable decaprenylphosphoryl-beta-D-ribose oxidase, {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone | | Authors: | Neres, J, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2015-10-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Non-mutagenic Nitrobenzothiazoles as Novel Anti-tubercular Agents: A Balance between Potency and Electron Affinity
To Be Published
|
|
4P8N
 | | 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
 | |
4P8L
 | | 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
|
|
3U16
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzyloxy)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid. | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
|
|
3U17
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
|
|
3O83
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine, ... | | Authors: | Drake, E.J, Duckworth, B.P, Neres, J, Aldrich, C.C, Gulick, A.M. | | Deposit date: | 2010-08-02 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis.
Biochemistry, 49, 2010
|
|
3O84
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid. | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Drake, E.J, Duckworth, B.P, Neres, J, Aldrich, C.C, Gulick, A.M. | | Deposit date: | 2010-08-02 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis.
Biochemistry, 49, 2010
|
|
3O82
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine | | Descriptor: | 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine, CALCIUM ION, Peptide arylation enzyme | | Authors: | Drake, E.J, Duckworth, B.P, Neres, J, Aldrich, C.C, Gulick, A.M. | | Deposit date: | 2010-08-02 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis.
Biochemistry, 49, 2010
|
|
6H3E
 | | Receptor-bound Ghrelin conformation | | Descriptor: | Appetite-regulating hormone, octan-1-amine | | Authors: | Ferre, G, Damian, M, M'Kadmi, C, Saurel, O, Czaplicki, G, Demange, P, Marie, J, Fehrentz, J.A, Baneres, J.L, Milon, A. | | Deposit date: | 2018-07-18 | | Release date: | 2019-07-24 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure and dynamics of G protein-coupled receptor-bound ghrelin reveal the critical role of the octanoyl chain.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
1A75
 | | WHITING PARVALBUMIN | | Descriptor: | CALCIUM ION, PARVALBUMIN | | Authors: | Declercq, J.P, Baneres, J.L, Rambaud, J, Parello, J. | | Deposit date: | 1998-03-19 | | Release date: | 1998-06-17 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Tertiary Structure of a Trp-Containing Parvalbumin from Whiting (Merlangius Merlangus). Description of the Hydrophobic Core
To be Published
|
|
1G33
 | | CRYSTAL STRUCTURE OF RAT PARVALBUMIN WITHOUT THE N-TERMINAL DOMAIN | | Descriptor: | CALCIUM ION, PARVALBUMIN ALPHA, SULFATE ION | | Authors: | Thepaut, M, Strub, M.P, Cave, A, Baneres, J.L, Berchtold, M.W, Dumas, C, Padilla, A. | | Deposit date: | 2000-10-23 | | Release date: | 2001-10-03 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structure of rat parvalbumin with deleted AB domain: implications for the evolution of EF hand calcium-binding proteins and possible physiological relevance.
Proteins, 45, 2001
|
|
