Fluorine in PDB 5e9q: Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174

All present enzymatic activity of Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174:
2.1.1.56; 2.1.1.57; 2.7.7.48; 3.4.21.91; 3.6.1.15; 3.6.4.13;

The structure of Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174, PDB code: 5e9q was solved by K.Barral, G.Bricogne, A.Sharff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.84 / 1.79
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	60.950, 183.470, 51.280, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20.2

The binding sites of Fluorine atom in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174 (pdb code 5e9q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174, PDB code: 5e9q:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:36.5 occ:0.68 F2 A:5KY302 0.0 36.5 0.7 C12 A:5KY302 1.3 31.4 0.7 F A:5KY302 2.1 30.4 0.7 F1 A:5KY302 2.1 29.8 0.7 C11 A:5KY302 2.4 28.0 0.7 C10 A:5KY302 3.1 23.9 0.7 CG A:PRO108 3.3 27.4 1.0 C13 A:5KY302 3.3 29.5 0.7 CD A:PRO108 3.6 24.1 1.0 N A:PRO108 4.0 23.0 1.0 CB A:PRO108 4.1 23.3 1.0 CA A:PRO108 4.2 22.7 1.0 C9 A:5KY302 4.3 22.6 0.7 C14 A:5KY302 4.5 29.9 0.7 C A:GLY107 4.8 25.2 1.0 C8 A:5KY302 4.9 27.7 0.7

Fluorine binding site 2 out of 3 in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:30.4 occ:0.68 F A:5KY302 0.0 30.4 0.7 C12 A:5KY302 1.3 31.4 0.7 F2 A:5KY302 2.1 36.5 0.7 F1 A:5KY302 2.1 29.8 0.7 C11 A:5KY302 2.3 28.0 0.7 C10 A:5KY302 2.8 23.9 0.7 C13 A:5KY302 3.5 29.5 0.7 C9 A:5KY302 4.2 22.6 0.7 C14 A:5KY302 4.7 29.9 0.7 C8 A:5KY302 5.0 27.7 0.7

Fluorine binding site 3 out of 3 in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Molecule BF174 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:29.8 occ:0.68 F1 A:5KY302 0.0 29.8 0.7 C12 A:5KY302 1.3 31.4 0.7 F A:5KY302 2.1 30.4 0.7 F2 A:5KY302 2.1 36.5 0.7 C11 A:5KY302 2.4 28.0 0.7 C13 A:5KY302 2.7 29.5 0.7 C10 A:5KY302 3.6 23.9 0.7 C14 A:5KY302 4.1 29.9 0.7 O A:HOH700 4.4 61.6 1.0 CD A:PRO108 4.7 24.1 1.0 C9 A:5KY302 4.8 22.6 0.7 N A:PRO108 4.9 23.0 1.0 CG A:PRO108 4.9 27.4 1.0 C8 A:5KY302 5.0 27.7 0.7 N2 A:5KY302 5.0 27.3 0.7

F.Benmansour, I.Trist, B.Coutard, E.Decroly, G.Querat, A.Brancale, K.Barral. Discovery of Novel Dengue Virus NS5 Methyltransferase Non-Nucleoside Inhibitors By Fragment-Based Drug Design. Eur.J.Med.Chem. V. 125 865 2016.
ISSN: ISSN 0223-5234
PubMed: 27750202
DOI: 10.1016/J.EJMECH.2016.10.007