Fluorine in PDB 2v0g: 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.

The structure of 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., PDB code: 2v0g 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)	152.50 / 3.5
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	202.050, 125.800, 173.200, 90.00, 118.71, 90.00
R / Rfree (%)	24.5 / 31.4

The structure of 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. also contains other interesting chemical elements:

Mercury	(Hg)	2 atoms
Zinc	(Zn)	4 atoms

The binding sites of Fluorine atom in the 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. (pdb code 2v0g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the 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., PDB code: 2v0g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 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.


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 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. within 5.0Å range: probe atom residue distance (Å) B Occ B:F76 b:43.6 occ:1.00 F B:ANZ76 0.0 43.6 1.0 CE1 B:ANZ76 1.4 43.9 1.0 CD1 B:ANZ76 2.4 43.7 1.0 CZ B:ANZ76 2.4 43.8 1.0 O A:HIS343 2.5 53.5 1.0 C A:HIS343 3.2 53.9 1.0 CB A:HIS343 3.4 54.2 1.0 CG B:ANZ76 3.6 43.6 1.0 CE2 B:ANZ76 3.7 43.6 1.0 NH1 A:ARG249 3.8 48.1 1.0 CA A:HIS343 3.9 54.0 1.0 CB A:ASP344 3.9 54.1 1.0 OG1 A:THR252 4.0 49.1 1.0 N A:ASP344 4.1 54.1 1.0 CD2 B:ANZ76 4.1 43.2 1.0 CB A:ARG249 4.3 47.1 1.0 CZ A:ARG249 4.3 47.8 1.0 CG A:ARG249 4.3 47.8 1.0 CG2 A:THR252 4.4 48.9 1.0 CA A:ASP344 4.4 54.1 1.0 NH2 A:ARG249 4.6 47.8 1.0 CG A:HIS343 4.7 54.4 1.0 N A:HIS343 4.7 54.0 1.0 CB A:THR252 4.7 49.1 1.0 NE A:ARG249 4.9 47.3 1.0 CG A:ASP344 4.9 54.5 1.0 CB B:ANZ76 4.9 43.9 1.0 CB A:VAL340 5.0 54.9 1.0

Fluorine binding site 2 out of 2 in the 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.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 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. within 5.0Å range: probe atom residue distance (Å) B Occ F:F76 b:57.8 occ:1.00 F F:ANZ76 0.0 57.8 1.0 CE1 F:ANZ76 1.4 58.3 1.0 CD1 F:ANZ76 2.4 58.4 1.0 CZ F:ANZ76 2.4 58.2 1.0 O D:HIS343 2.5 61.6 1.0 C D:HIS343 3.0 61.6 1.0 CB D:HIS343 3.2 61.4 1.0 CG F:ANZ76 3.6 58.0 1.0 CA D:HIS343 3.7 61.5 1.0 CE2 F:ANZ76 3.7 57.9 1.0 N D:ASP344 3.8 61.9 1.0 CB D:ARG249 3.9 61.2 1.0 CB D:ASP344 4.1 62.1 1.0 CG D:ARG249 4.1 60.7 1.0 CG2 D:THR252 4.1 61.0 1.0 CD2 F:ANZ76 4.2 57.3 1.0 CZ D:ARG249 4.2 59.5 1.0 OG1 D:THR252 4.3 60.7 1.0 CA D:ASP344 4.3 62.1 1.0 NE D:ARG249 4.4 59.1 1.0 NH2 D:ARG249 4.5 59.1 1.0 NH1 D:ARG249 4.5 59.7 1.0 CG D:HIS343 4.5 61.0 1.0 N D:HIS343 4.6 61.4 1.0 CB D:VAL340 4.6 60.1 1.0 CB D:THR252 4.7 60.9 1.0 O D:VAL340 4.7 60.3 1.0 CG1 D:VAL340 4.8 60.3 1.0 CD D:ARG249 4.9 59.9 1.0 OD2 D:ASP344 4.9 62.6 1.0 CB F:ANZ76 4.9 58.1 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