Fluorine in PDB 5eiw: Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Fragment NB3C2

All present enzymatic activity of Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Fragment NB3C2:
2.7.7.48;

The structure of Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Fragment NB3C2, PDB code: 5eiw 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)	51.02 / 1.61
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.260, 184.370, 51.980, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.4

The binding sites of Fluorine atom in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Fragment NB3C2 (pdb code 5eiw). 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 Fragment NB3C2, PDB code: 5eiw:
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 Fragment NB3C2


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 Fragment NB3C2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:30.4 occ:0.81 F1 A:X0V302 0.0 30.4 0.8 C1 A:X0V302 1.3 25.1 0.8 F3 A:X0V302 2.1 25.3 0.8 F2 A:X0V302 2.1 27.4 0.8 C2 A:X0V302 2.4 19.6 0.8 C4 A:X0V302 2.8 18.0 0.8 CG A:PRO108 3.4 22.8 1.0 C7 A:X0V302 3.6 20.7 0.8 CB A:PRO108 4.0 16.1 1.0 C3 A:X0V302 4.2 19.2 0.8 CD A:PRO108 4.2 17.8 1.0 CA A:PRO108 4.4 14.8 1.0 N A:PRO108 4.6 16.9 1.0 C8 A:X0V302 4.7 18.4 0.8 C6 A:X0V302 5.0 18.0 0.8

Fluorine binding site 2 out of 3 in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Fragment NB3C2


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 Fragment NB3C2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:27.4 occ:0.81 F2 A:X0V302 0.0 27.4 0.8 C1 A:X0V302 1.3 25.1 0.8 F3 A:X0V302 2.1 25.3 0.8 F1 A:X0V302 2.1 30.4 0.8 C2 A:X0V302 2.4 19.6 0.8 C4 A:X0V302 3.1 18.0 0.8 C7 A:X0V302 3.4 20.7 0.8 C3 A:X0V302 4.4 19.2 0.8 C8 A:X0V302 4.6 18.4 0.8 O A:HOH656 4.8 59.4 1.0

Fluorine binding site 3 out of 3 in the Dengue 3 NS5 Methyltransferase Bound to S-Adenosyl Methionine and Fragment NB3C2


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 Fragment NB3C2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:25.3 occ:0.81 F3 A:X0V302 0.0 25.3 0.8 C1 A:X0V302 1.3 25.1 0.8 F2 A:X0V302 2.1 27.4 0.8 F1 A:X0V302 2.1 30.4 0.8 C2 A:X0V302 2.4 19.6 0.8 C7 A:X0V302 2.8 20.7 0.8 C4 A:X0V302 3.6 18.0 0.8 C8 A:X0V302 4.2 18.4 0.8 CG A:PRO108 4.3 22.8 1.0 CD A:PRO108 4.6 17.8 1.0 C3 A:X0V302 4.8 19.2 0.8

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