Fluorine in PDB 5eau: 5-Epi-Aristolochene Synthase From Nicotiana Tabacum

The structure of 5-Epi-Aristolochene Synthase From Nicotiana Tabacum, PDB code: 5eau was solved by C.M.Starks, K.Back, J.Chappell, J.P.Noel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.00 / 2.15
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	125.960, 125.960, 122.970, 90.00, 90.00, 90.00
R / Rfree (%)	24.2 / 28.7

The structure of 5-Epi-Aristolochene Synthase From Nicotiana Tabacum also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the 5-Epi-Aristolochene Synthase From Nicotiana Tabacum (pdb code 5eau). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 5-Epi-Aristolochene Synthase From Nicotiana Tabacum, PDB code: 5eau:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 5-Epi-Aristolochene Synthase From Nicotiana Tabacum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 5-Epi-Aristolochene Synthase From Nicotiana Tabacum within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:42.9 occ:0.48 F1 A:FFF800 0.0 42.9 0.5 C14 A:FFF800 1.3 41.6 0.5 F3 A:FFF800 2.1 44.1 0.5 F2 A:FFF800 2.1 48.9 0.5 C3 A:FFF800 2.3 42.3 0.5 C4 A:FFF800 2.7 38.8 0.5 C5 A:FFF800 3.1 31.9 0.5 CG2 A:ILE297 3.2 30.9 1.0 C2 A:FFF800 3.6 41.7 0.5 O A:ILE297 3.8 45.2 1.0 CA A:SER298 3.8 51.1 1.0 C A:ILE297 3.8 43.8 1.0 N A:SER298 3.8 45.3 1.0 CG2 A:THR403 4.1 36.0 1.0 O A:ILE294 4.1 33.0 1.0 C1 A:FFF800 4.2 39.1 0.5 CB A:ILE297 4.2 37.9 1.0 CG1 A:ILE297 4.3 34.6 1.0 CB A:SER298 4.4 50.7 1.0 OH A:TYR376 4.4 37.5 1.0 OG1 A:THR403 4.6 32.6 1.0 C6 A:FFF800 4.7 28.9 0.5 CA A:ILE297 4.7 40.5 1.0 CB A:THR403 4.8 38.0 1.0 CB A:ASP301 4.9 37.9 1.0 OG A:SER298 4.9 62.6 1.0

Fluorine binding site 2 out of 3 in the 5-Epi-Aristolochene Synthase From Nicotiana Tabacum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 5-Epi-Aristolochene Synthase From Nicotiana Tabacum within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:48.9 occ:0.48 F2 A:FFF800 0.0 48.9 0.5 C14 A:FFF800 1.3 41.6 0.5 F1 A:FFF800 2.1 42.9 0.5 F3 A:FFF800 2.2 44.1 0.5 C3 A:FFF800 2.3 42.3 0.5 C1 A:FFF800 2.9 39.1 0.5 C2 A:FFF800 2.9 41.7 0.5 CA A:SER298 3.2 51.1 1.0 C4 A:FFF800 3.4 38.8 0.5 CB A:ASP301 3.5 37.9 1.0 O A:ILE297 3.8 45.2 1.0 OG A:SER298 3.8 62.6 1.0 CB A:SER298 3.8 50.7 1.0 CG A:ASP301 3.9 46.9 1.0 N A:SER298 4.0 45.3 1.0 OD2 A:ASP301 4.0 48.5 1.0 O A:SER298 4.1 49.2 1.0 C A:SER298 4.2 51.0 1.0 O5A A:FFF800 4.2 41.6 0.5 C A:ILE297 4.2 43.8 1.0 C5 A:FFF800 4.5 31.9 0.5 OD1 A:ASP301 4.6 46.7 1.0 OH A:TYR376 4.6 37.5 1.0 O1A A:FFF800 4.8 42.5 0.5 CG2 A:ILE297 4.9 30.9 1.0 CA A:ASP301 4.9 40.2 1.0

Fluorine binding site 3 out of 3 in the 5-Epi-Aristolochene Synthase From Nicotiana Tabacum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 5-Epi-Aristolochene Synthase From Nicotiana Tabacum within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:44.1 occ:0.48 F3 A:FFF800 0.0 44.1 0.5 C14 A:FFF800 1.3 41.6 0.5 F1 A:FFF800 2.1 42.9 0.5 F2 A:FFF800 2.2 48.9 0.5 C3 A:FFF800 2.3 42.3 0.5 C2 A:FFF800 2.9 41.7 0.5 C1 A:FFF800 2.9 39.1 0.5 C4 A:FFF800 3.5 38.8 0.5 O A:HOH637 3.7 74.6 1.0 OH A:TYR376 3.7 37.5 1.0 CG2 A:THR403 3.8 36.0 1.0 C5 A:FFF800 3.9 31.9 0.5 O5A A:FFF800 4.3 41.6 0.5 CB A:ASP301 4.3 37.9 1.0 CG A:ASP301 4.3 46.9 1.0 OD1 A:ASP301 4.4 46.7 1.0 C13 A:FFF800 4.5 24.1 0.5 O3A A:FFF800 4.7 36.8 0.5 OG1 A:THR403 4.7 32.6 1.0 O A:ILE297 4.8 45.2 1.0 OD2 A:ASP301 4.8 48.5 1.0 CB A:THR403 4.9 38.0 1.0

C.M.Starks, K.Back, J.Chappell, J.P.Noel. Structural Basis For Cyclic Terpene Biosynthesis By Tobacco 5-Epi-Aristolochene Synthase. Science V. 277 1815 1997.
ISSN: ISSN 0036-8075
PubMed: 9295271
DOI: 10.1126/SCIENCE.277.5333.1815