Fluorine in PDB 2v0c: 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

The structure of 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, PDB code: 2v0c was solved by F.Rock, W.Mao, A.Yaremchuk, M.Tukalo, T.Crepin, H.Zhou, Y.Zhang, V.Hernandez, T.Akama, S.Baker, J.Plattner, L.Shapiro, S.A.Martinis, S.J.Benkovic, S.Cusack, M.R.K.Alley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.37 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	101.830, 154.230, 174.950, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.2

The structure of 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 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the 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 (pdb code 2v0c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the 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, PDB code: 2v0c:

Fluorine binding site 1 out of 1 in the 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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1817 b:27.8 occ:1.00 F A:ANZ1817 0.0 27.8 1.0 CE1 A:ANZ1817 1.4 27.9 1.0 CD1 A:ANZ1817 2.4 26.5 1.0 CZ A:ANZ1817 2.4 26.4 1.0 O A:HIS343 2.9 22.5 1.0 C A:HIS343 3.1 20.6 1.0 CB A:HIS343 3.2 20.4 1.0 CG A:ANZ1817 3.6 26.3 1.0 N A:ASP344 3.6 21.4 1.0 O A:HOH2336 3.7 30.2 1.0 CE2 A:ANZ1817 3.7 27.8 1.0 CA A:HIS343 3.7 20.5 1.0 CB A:ASP344 3.8 22.6 1.0 NH1 A:ARG249 3.8 26.6 1.0 CG A:ARG249 4.0 21.8 1.0 CA A:ASP344 4.0 21.9 1.0 CG2 A:THR252 4.1 19.1 1.0 CD2 A:ANZ1817 4.2 25.8 1.0 CB A:ARG249 4.3 22.2 1.0 CZ A:ARG249 4.3 23.5 1.0 O A:HOH2271 4.4 34.7 1.0 OG1 A:THR252 4.5 19.0 1.0 CG A:HIS343 4.5 21.8 1.0 CB A:VAL340 4.6 19.5 1.0 O A:VAL340 4.7 21.3 1.0 CG1 A:VAL340 4.7 16.1 1.0 N A:HIS343 4.7 19.9 1.0 CB A:THR252 4.7 19.6 1.0 NE A:ARG249 4.8 24.1 1.0 CD A:ARG249 4.9 23.8 1.0 CG A:ASP344 4.9 24.1 1.0 NH2 A:ARG249 4.9 22.2 1.0 CB A:ANZ1817 4.9 26.3 1.0

F.Rock, W.Mao, A.Yaremchuk, M.Tukalo, T.Crepin, H.Zhou, Y.Zhang, V.Hernandez, T.Akama, S.Baker, J.Plattner, L.Shapiro, S.A.Martinis, S.J.Benkovic, S.Cusack, M.R.K.Alley. An Antifungal Agent Inhibits An Aminoacyl-Trna Synthetase By Trapping Trna in the Editing Site. Science V. 316 1759 2007.
ISSN: ISSN 0036-8075
PubMed: 17588934
DOI: 10.1126/SCIENCE.1142189