Fluorine in PDB 6s3a: Coxsackie B3 2C Protein in Complex with S-Fluoxetine

The structure of Coxsackie B3 2C Protein in Complex with S-Fluoxetine, PDB code: 6s3a was solved by P.El Kazzi, N.Papageorgiou, F.P.Ferron, L.Bauer, F.Van Kuppeveld, B.Coutard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.14 / 1.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.398, 53.183, 79.152, 90, 90, 90
R / Rfree (%)	n/a / 20

The structure of Coxsackie B3 2C Protein in Complex with S-Fluoxetine also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine (pdb code 6s3a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine, PDB code: 6s3a:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Coxsackie B3 2C Protein in Complex with S-Fluoxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:20.4 occ:1.00 F15 A:SFX401 0.0 20.4 1.0 C12 A:SFX401 1.4 22.0 1.0 F13 A:SFX401 2.2 26.5 1.0 F14 A:SFX401 2.2 27.6 1.0 H10 A:SFX401 2.3 22.7 1.0 C9 A:SFX401 2.3 15.7 1.0 HD13 A:LEU238 2.6 21.6 1.0 C10 A:SFX401 2.7 18.9 1.0 HG21 A:ILE227 2.9 24.6 1.0 HD13 A:LEU178 3.0 17.9 1.0 HG3 A:PRO182 3.2 21.9 1.0 HE2 A:PHE242 3.4 25.0 1.0 HD11 A:LEU238 3.4 21.6 1.0 CD1 A:LEU238 3.4 18.0 1.0 HZ A:PHE242 3.5 24.5 1.0 HD22 A:LEU238 3.6 20.6 1.0 C8 A:SFX401 3.7 18.4 1.0 CG2 A:ILE227 3.9 20.5 1.0 HD21 A:LEU238 3.9 20.6 1.0 CD1 A:LEU178 3.9 14.9 1.0 CE2 A:PHE242 4.0 20.9 1.0 H8 A:SFX401 4.0 22.1 1.0 HD12 A:LEU238 4.1 21.6 1.0 HG13 A:ILE227 4.1 32.4 1.0 CD2 A:LEU238 4.1 17.2 1.0 CZ A:PHE242 4.1 20.4 1.0 HD11 A:LEU178 4.2 17.9 1.0 C11 A:SFX401 4.2 19.6 1.0 CG A:PRO182 4.2 18.2 1.0 HD12 A:ILE227 4.2 26.4 1.0 HG22 A:ILE227 4.2 24.6 1.0 HB3 A:PRO182 4.2 18.0 1.0 HD12 A:LEU178 4.2 17.9 1.0 HG23 A:ILE227 4.3 24.6 1.0 CG A:LEU238 4.3 15.5 1.0 HB3 A:LEU238 4.3 19.4 1.0 HB3 A:LEU178 4.5 17.5 1.0 CB A:PRO182 4.6 15.0 1.0 HD22 A:LEU178 4.7 23.2 1.0 H11 A:SFX401 4.7 23.6 1.0 HG2 A:PRO182 4.7 21.9 1.0 HD3 A:PRO182 4.7 18.9 1.0 CG1 A:ILE227 4.7 27.0 1.0 C7 A:SFX401 4.8 21.3 1.0 CB A:ILE227 4.8 16.2 1.0 HB2 A:PRO182 4.8 18.0 1.0 HB A:ILE227 4.9 19.5 1.0 CB A:LEU238 4.9 16.2 1.0 CD1 A:ILE227 4.9 22.0 1.0 C6 A:SFX401 5.0 20.2 1.0

Fluorine binding site 2 out of 3 in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Coxsackie B3 2C Protein in Complex with S-Fluoxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:26.5 occ:1.00 F13 A:SFX401 0.0 26.5 1.0 C12 A:SFX401 1.4 22.0 1.0 F14 A:SFX401 2.2 27.6 1.0 F15 A:SFX401 2.2 20.4 1.0 C9 A:SFX401 2.3 15.7 1.0 H8 A:SFX401 2.6 22.1 1.0 C8 A:SFX401 2.8 18.4 1.0 HZ A:PHE242 3.1 24.5 1.0 HB2 A:PHE190 3.1 19.9 1.0 CG A:PHE190 3.2 16.3 1.0 HD13 A:LEU178 3.3 17.9 1.0 CD1 A:PHE190 3.4 19.3 1.0 C10 A:SFX401 3.4 18.9 1.0 CB A:PHE190 3.5 16.6 1.0 HB3 A:PHE190 3.6 19.9 1.0 HD22 A:LEU238 3.6 20.6 1.0 HD1 A:PHE190 3.6 23.2 1.0 CD2 A:PHE190 3.6 19.7 1.0 H10 A:SFX401 3.7 22.7 1.0 HD11 A:LEU178 3.8 17.9 1.0 CZ A:PHE242 3.9 20.4 1.0 HE1 A:MET175 3.9 25.3 1.0 CE1 A:PHE190 3.9 17.6 1.0 HD2 A:PHE190 4.0 23.6 1.0 CD1 A:LEU178 4.0 14.9 1.0 HE2 A:PHE242 4.0 25.0 1.0 HD21 A:LEU238 4.0 20.6 1.0 C7 A:SFX401 4.1 21.3 1.0 CE2 A:PHE190 4.1 19.1 1.0 HD22 A:LEU178 4.2 23.2 1.0 HD13 A:LEU238 4.2 21.6 1.0 CD2 A:LEU238 4.3 17.2 1.0 CZ A:PHE190 4.3 15.7 1.0 CE2 A:PHE242 4.4 20.9 1.0 HD21 A:LEU178 4.4 23.2 1.0 HE1 A:PHE190 4.5 21.1 1.0 HD12 A:LEU178 4.6 17.9 1.0 HE2 A:MET175 4.6 25.3 1.0 CE A:MET175 4.6 21.1 1.0 O A:HOH596 4.6 29.9 1.0 H7 A:SFX401 4.7 25.5 1.0 C11 A:SFX401 4.7 19.6 1.0 CD2 A:LEU178 4.7 19.3 1.0 HD11 A:LEU238 4.7 21.6 1.0 HE2 A:PHE190 4.8 22.9 1.0 CD1 A:LEU238 4.8 18.0 1.0 C6 A:SFX401 4.9 20.2 1.0 HA A:VAL187 4.9 17.9 1.0 HD23 A:LEU238 4.9 20.6 1.0 CG A:LEU178 4.9 17.5 1.0 HZ A:PHE190 5.0 18.9 1.0 CE1 A:PHE242 5.0 20.6 1.0 HG3 A:PRO182 5.0 21.9 1.0 O A:ASP186 5.0 18.7 1.0

Fluorine binding site 3 out of 3 in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Coxsackie B3 2C Protein in Complex with S-Fluoxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:27.6 occ:1.00 F14 A:SFX401 0.0 27.6 1.0 C12 A:SFX401 1.4 22.0 1.0 F13 A:SFX401 2.2 26.5 1.0 F15 A:SFX401 2.2 20.4 1.0 C9 A:SFX401 2.3 15.7 1.0 HD21 A:LEU238 2.7 20.6 1.0 H8 A:SFX401 3.1 22.1 1.0 HD11 A:LEU238 3.1 21.6 1.0 C8 A:SFX401 3.1 18.4 1.0 HA A:VAL187 3.2 17.9 1.0 C10 A:SFX401 3.2 18.9 1.0 HD22 A:LEU238 3.3 20.6 1.0 HD13 A:LEU238 3.3 21.6 1.0 H10 A:SFX401 3.4 22.7 1.0 CD2 A:LEU238 3.4 17.2 1.0 HG3 A:PRO182 3.5 21.9 1.0 HB3 A:PHE190 3.5 19.9 1.0 HG22 A:VAL187 3.5 21.9 1.0 CD1 A:LEU238 3.6 18.0 1.0 HB2 A:PHE190 3.7 19.9 1.0 HB3 A:PRO182 3.7 18.0 1.0 HB2 A:PRO182 3.8 18.0 1.0 HB3 A:ASP186 3.9 23.7 1.0 CB A:PHE190 3.9 16.6 1.0 CB A:PRO182 4.0 15.0 1.0 CA A:VAL187 4.0 15.0 1.0 O A:ASP186 4.0 18.7 1.0 CG A:PRO182 4.1 18.2 1.0 CG A:LEU238 4.1 15.5 1.0 N A:VAL187 4.2 14.2 1.0 HD23 A:LEU238 4.2 20.6 1.0 HD2 A:PHE190 4.2 23.6 1.0 C A:ASP186 4.2 18.8 1.0 CG A:PHE190 4.2 16.3 1.0 HG23 A:VAL187 4.3 21.9 1.0 CG2 A:VAL187 4.3 18.3 1.0 C7 A:SFX401 4.3 21.3 1.0 CD2 A:PHE190 4.3 19.7 1.0 HG2 A:PRO182 4.4 21.9 1.0 HD12 A:LEU238 4.5 21.6 1.0 C11 A:SFX401 4.6 19.6 1.0 HB2 A:ASP186 4.6 23.7 1.0 CB A:ASP186 4.6 19.7 1.0 HG21 A:ILE227 4.6 24.6 1.0 H A:VAL187 4.6 17.1 1.0 HD13 A:LEU178 4.7 17.9 1.0 HG A:LEU238 4.7 18.6 1.0 CB A:VAL187 4.8 14.3 1.0 HE2 A:PHE242 4.8 25.0 1.0 HZ A:PHE242 4.8 24.5 1.0 HG13 A:VAL187 4.9 23.6 1.0 O A:HOH596 4.9 29.9 1.0 C6 A:SFX401 4.9 20.2 1.0 H7 A:SFX401 5.0 25.5 1.0 CD1 A:PHE190 5.0 19.3 1.0

P.El Kazzi, L.Bauer, N.Papageorgiou, F.P.Ferron, E.Decroly, B.Canard, A.Brancale, F.Van Kupperveld, B.Coutard. The Crystal Structure of Enterovirus 2C Catalytic Domain in Complex Withs-Fluoxetine Reveals Its Antiviral Mode of Action. To Be Published.