Fluorine in PDB 4wm7: Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril

The structure of Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril, PDB code: 4wm7 was solved by Y.Liu, J.Sheng, A.Fokine, G.Meng, F.Long, R.J.Kuhn, M.G.Rossmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.99 / 2.32
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	323.200, 346.100, 355.500, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 24

The binding sites of Fluorine atom in the Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril (pdb code 4wm7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril, PDB code: 4wm7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:70.9 occ:1.00 F1 A:W11301 0.0 70.9 1.0 CM4 A:W11301 1.3 70.2 1.0 F2 A:W11301 2.2 70.7 1.0 F3 A:W11301 2.2 71.5 1.0 C3A A:W11301 2.4 69.1 1.0 O1A A:W11301 3.1 69.0 1.0 SD A:MET182 3.2 36.1 1.0 CG A:MET182 3.4 23.8 1.0 N3A A:W11301 3.4 67.2 1.0 CE A:MET182 3.4 30.4 1.0 CG1 A:VAL171 3.8 5.1 1.0 CB A:VAL171 4.0 6.3 1.0 N1A A:W11301 4.3 67.8 1.0 CG2 C:VAL24 4.3 16.7 1.0 C2A A:W11301 4.4 65.5 1.0 CG1 C:VAL24 4.5 14.4 1.0 CB A:MET182 4.6 17.4 1.0 O A:ALA145 4.6 11.1 1.0 N A:VAL171 4.7 9.0 1.0 C A:SER170 5.0 10.5 1.0 CA A:VAL171 5.0 6.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:70.7 occ:1.00 F2 A:W11301 0.0 70.7 1.0 CM4 A:W11301 1.3 70.2 1.0 F1 A:W11301 2.2 70.9 1.0 F3 A:W11301 2.2 71.5 1.0 C3A A:W11301 2.3 69.1 1.0 O A:ALA145 2.8 11.1 1.0 O1A A:W11301 2.9 69.0 1.0 N3A A:W11301 3.5 67.2 1.0 O A:ALA169 3.6 14.4 1.0 C A:ALA145 3.6 10.5 1.0 N A:PHE147 3.8 13.7 1.0 CG1 A:VAL171 3.9 5.1 1.0 N A:VAL171 4.0 9.0 1.0 CA A:MET146 4.1 11.3 1.0 CB A:ALA145 4.1 9.2 1.0 CA A:SER170 4.2 10.8 1.0 N A:MET146 4.2 11.2 1.0 C A:MET146 4.2 12.8 1.0 N1A A:W11301 4.2 67.8 1.0 CB A:PHE147 4.2 15.4 1.0 C A:ALA169 4.3 13.5 1.0 C A:SER170 4.3 10.5 1.0 CB A:VAL171 4.4 6.3 1.0 C2A A:W11301 4.4 65.5 1.0 CA A:ALA145 4.5 9.0 1.0 CA A:PHE147 4.5 14.3 1.0 CD1 A:LEU220 4.5 16.4 1.0 N A:SER170 4.6 11.8 1.0 CA A:VAL171 4.8 6.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:71.5 occ:1.00 F3 A:W11301 0.0 71.5 1.0 CM4 A:W11301 1.3 70.2 1.0 F2 A:W11301 2.2 70.7 1.0 F1 A:W11301 2.2 70.9 1.0 C3A A:W11301 2.3 69.1 1.0 N3A A:W11301 2.8 67.2 1.0 CG1 C:VAL24 3.3 14.4 1.0 CB A:PHE147 3.4 15.4 1.0 O1A A:W11301 3.6 69.0 1.0 O A:ALA169 3.7 14.4 1.0 CB A:ALA169 3.9 13.9 1.0 C2A A:W11301 4.1 65.5 1.0 CG2 C:VAL24 4.2 16.7 1.0 C A:ALA169 4.2 13.5 1.0 N A:PHE147 4.2 13.7 1.0 CB C:VAL24 4.3 13.6 1.0 CG A:PHE147 4.4 16.9 1.0 CA A:PHE147 4.5 14.3 1.0 N1A A:W11301 4.5 67.8 1.0 CD2 A:PHE147 4.7 18.0 1.0 CA A:ALA169 4.7 14.3 1.0 CG A:MET182 4.7 23.8 1.0 CD1 A:ILE184 4.7 19.2 1.0 O A:ALA145 4.9 11.1 1.0 N A:SER170 4.9 11.8 1.0

Y.Liu, J.Sheng, A.Fokine, G.Meng, F.Long, R.J.Kuhn, M.G.Rossmann. Structure and Inhibition of Enterovirus D68 To Be Published.