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Structure paper

TitleA binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
Journal, issue, pagesActa Crystallogr. D Biol. Crystallogr., Vol. 71, Page 1684-1698, Year 2015
Publish dateMar 12, 2015 (structure data deposition date)
AuthorsKoh, C.Y. / Siddaramaiah, L.K. / Ranade, R.M. / Nguyen, J. / Jian, T. / Zhang, Z. / Gillespie, J.R. / Buckner, F.S. / Verlinde, C.L. / Fan, E. / Hol, W.G.
External linksActa Crystallogr. D Biol. Crystallogr. / PubMed:26249349
MethodsX-ray diffraction
Resolution2 - 2.75 Å
Structure data

PDB-4yp0:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-aminoisoquinoline (Chem 79)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4ypf:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with quinolin-3-amine (Chem 84)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4yrc:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 2-aminoquinolin-8-ol (Chem 89)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4yre:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with (2-bromophenyl)methanol (Chem 145)
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-4yrf:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-bromopyridin-2(1H)-one (Chem 148)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4yrg:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with (6-bromopyridin-2-yl)methanol (Chem 149)
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-4yri:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 1-(3-bromophenyl)methanamine (Chem 166)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4yrj:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 4-chlorobenzene-1,2-diamine (Chem 256)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4yrk:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with (4-chlorophenyl)methanol (Chem 260)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4yrl:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 4-(methylsulfanyl)aniline (Chem 262)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4yrm:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 3-methoxypyridine (Chem 443)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4yrn:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 6-bromopyridin-3-amine (Chem 475)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4yro:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-bromo-6-methylpyridin-2-amine (Chem 491)
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4yrp:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 1-(4-BROMOPHENYL)METHANAMINE (Chem 707)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4yrq:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 6-amino-2H-chromen-2-one (Chem 744)
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-4yrr:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with N-(quinolin-3-yl)acetamide (Chem 1691)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4yrs:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with N-(quinolin-3-yl)propanamide (Chem 1698)
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-4yrt:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with N-(5-hydroxynaphthalen-2-yl)propanamide (Chem 1781)
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-HIS:
HISTIDINE

ChemComp-5IQ:
ISOQUINOLIN-5-AMINE

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-4FS:
quinolin-3-amine

ChemComp-0P6:
2-aminoquinolin-8-ol

ChemComp-4HR:
(2-bromophenyl)methanol

ChemComp-4HS:
5-bromopyridin-2(1H)-one

ChemComp-4HU:
(6-bromopyridin-2-yl)methanol

ChemComp-4JH:
1-(3-bromophenyl)methanamine

ChemComp-GOL:
GLYCEROL

ChemComp-4JJ:
4-chlorobenzene-1,2-diamine

ChemComp-4JL:
(4-chlorophenyl)methanol

ChemComp-4JM:
4-(methylsulfanyl)aniline

ChemComp-282:
3-methoxypyridine

ChemComp-4JN:
6-bromopyridin-3-amine

ChemComp-4JO:
5-bromo-6-methylpyridin-2-amine

ChemComp-PZH:
1-(4-BROMOPHENYL)METHANAMINE

ChemComp-4JQ:
6-amino-2H-chromen-2-one

ChemComp-691:
N-(quinolin-3-yl)acetamide

ChemComp-4JS:
N-(quinolin-3-yl)propanamide

ChemComp-781:
N-(5-hydroxynaphthalen-2-yl)propanamide

Source
  • trypanosoma cruzi (strain cl brener) (eukaryote)
KeywordsLigase/Ligase Inhibitor / ligase / aminoacyl-tRNA synthetase / aaRS / HisRS / Trypanosoma cruzi / protein-inhibitor complex / Ligase-Ligase Inhibitor complex

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