Fluorine in PDB 1c8m: Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials

The structure of Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials, PDB code: 1c8m was solved by S.Chakravarty, C.M.Bator, D.C.Pevear, G.D.Diana, M.G.Rossmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	360.300, 343.330, 332.630, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 22.6

The structure of Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials (pdb code 1c8m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials, PDB code: 1c8m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials within 5.0Å range: probe atom residue distance (Å) B Occ 1:F7001 b:18.5 occ:1.00 F1 1:W117001 0.0 18.5 1.0 CM4 1:W117001 1.4 15.4 1.0 F3 1:W117001 2.3 14.2 1.0 F2 1:W117001 2.3 17.7 1.0 C3A 1:W117001 2.4 18.5 1.0 O 1:HOH5378 2.5 42.2 1.0 N3A 1:W117001 2.8 15.9 1.0 CB 1:TYR144 3.3 11.5 1.0 O 1:ALA166 3.6 13.2 1.0 O1A 1:W117001 3.7 16.2 1.0 CZ 1:PHE179 3.8 7.3 1.0 CB 1:ALA166 3.9 9.4 1.0 N 1:TYR144 4.0 9.5 1.0 CE1 1:PHE179 4.0 7.9 1.0 C 1:ALA166 4.1 11.3 1.0 C2A 1:W117001 4.1 18.1 1.0 CA 1:TYR144 4.2 10.1 1.0 CG 1:TYR144 4.3 15.5 1.0 CE2 1:PHE179 4.3 8.2 1.0 CB 3:ALA24 4.5 10.8 1.0 N1A 1:W117001 4.6 12.7 1.0 CA 1:ALA166 4.7 10.5 1.0 CG2 1:VAL168 4.7 6.9 1.0 CD1 1:PHE179 4.7 7.5 1.0 O 1:TYR142 4.7 8.5 1.0 CD1 1:TYR144 4.8 17.3 1.0 C 1:MET143 4.8 8.1 1.0 N 1:SER167 4.8 9.8 1.0 CD2 1:PHE179 5.0 6.3 1.0

Fluorine binding site 2 out of 3 in the Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials within 5.0Å range: probe atom residue distance (Å) B Occ 1:F7001 b:17.7 occ:1.00 F2 1:W117001 0.0 17.7 1.0 CM4 1:W117001 1.3 15.4 1.0 F3 1:W117001 2.2 14.2 1.0 F1 1:W117001 2.3 18.5 1.0 C3A 1:W117001 2.3 18.5 1.0 O 1:TYR142 2.8 8.5 1.0 O1A 1:W117001 3.0 16.2 1.0 N 1:TYR144 3.0 9.5 1.0 C 1:TYR142 3.2 6.6 1.0 C 1:MET143 3.3 8.1 1.0 CA 1:MET143 3.4 6.1 1.0 N3A 1:W117001 3.4 15.9 1.0 O 1:ALA166 3.5 13.2 1.0 N 1:MET143 3.5 6.0 1.0 CB 1:TYR144 3.7 11.5 1.0 CA 1:TYR144 3.8 10.1 1.0 O 1:HOH5378 3.8 42.2 1.0 CD1 1:LEU217 3.9 13.4 1.0 O 1:MET143 4.1 8.5 1.0 CB 1:TYR142 4.1 6.4 1.0 CA 1:TYR142 4.3 6.2 1.0 N1A 1:W117001 4.3 12.7 1.0 C 1:ALA166 4.3 11.3 1.0 CA 1:SER167 4.3 9.1 1.0 C2A 1:W117001 4.4 18.1 1.0 N 1:VAL168 4.4 8.6 1.0 CG2 1:VAL168 4.7 6.9 1.0 C 1:SER167 4.7 9.2 1.0 N 1:SER167 4.8 9.8 1.0 CZ 1:PHE179 4.8 7.3 1.0 CB 1:MET143 4.8 6.0 1.0

Fluorine binding site 3 out of 3 in the Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Refined Crystal Structure of Human Rhinovirus 16 Complexed with VP63843 (Pleconaril), An Anti-Picornaviral Drug Currently in Clinical Trials within 5.0Å range: probe atom residue distance (Å) B Occ 1:F7001 b:14.2 occ:1.00 F3 1:W117001 0.0 14.2 1.0 CM4 1:W117001 1.3 15.4 1.0 F2 1:W117001 2.2 17.7 1.0 F1 1:W117001 2.3 18.5 1.0 C3A 1:W117001 2.4 18.5 1.0 O 1:HOH5378 2.7 42.2 1.0 O1A 1:W117001 2.8 16.2 1.0 CG2 1:VAL168 3.0 6.9 1.0 CE2 1:PHE179 3.0 8.2 1.0 CZ 1:PHE179 3.2 7.3 1.0 N3A 1:W117001 3.6 15.9 1.0 CD2 1:PHE179 3.8 6.3 1.0 O 1:TYR142 3.8 8.5 1.0 CB 1:VAL168 3.8 6.8 1.0 CE1 1:PHE179 4.0 7.9 1.0 N 1:VAL168 4.2 8.6 1.0 N1A 1:W117001 4.3 12.7 1.0 C2A 1:W117001 4.4 18.1 1.0 CB 1:TYR142 4.5 6.4 1.0 CG 1:PHE179 4.6 7.6 1.0 C 1:TYR142 4.6 6.6 1.0 CA 1:VAL168 4.6 7.8 1.0 CD1 1:PHE179 4.6 7.5 1.0 C 1:SER167 4.7 9.2 1.0 O 1:ALA166 4.7 13.2 1.0 CE 1:MET124 4.8 15.8 1.0 CA 1:SER167 4.9 9.1 1.0

S.Chakravarty, C.M.Bator, D.C.Pevear, G.D.Diana, M.G.Rossmann. The Refined Structure of A Picornavirus Inhibitor Currently in Clinical Trials, When Complexed with Human Rhinovirus 16 To Be Published.