Fluorine in PDB 6t3w: Coxsackie B3 2C Protein in Complex with S-Fluoxetine

All present enzymatic activity of Coxsackie B3 2C Protein in Complex with S-Fluoxetine:
2.7.7.48; 3.4.22.28; 3.4.22.29; 3.6.1.15;

The structure of Coxsackie B3 2C Protein in Complex with S-Fluoxetine, PDB code: 6t3w 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)	39.69 / 1.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.992, 53.008, 79.369, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.2

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

Zinc	(Zn)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine (pdb code 6t3w). 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: 6t3w:
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:F406 b:44.5 occ:1.00 F15 A:SFX406 0.0 44.5 1.0 C12 A:SFX406 1.4 37.8 1.0 F13 A:SFX406 2.2 37.9 1.0 F14 A:SFX406 2.2 40.4 1.0 C9 A:SFX406 2.3 31.9 1.0 H10 A:SFX406 2.4 41.7 1.0 HD13 A:LEU238 2.6 35.7 1.0 C10 A:SFX406 2.7 34.8 1.0 HG21 A:ILE227 3.0 39.6 1.0 HG3 A:PRO182 3.0 37.8 1.0 HD11 A:LEU238 3.1 35.7 1.0 HD21 A:LEU238 3.3 36.0 1.0 CD1 A:LEU238 3.3 29.8 1.0 HD23 A:LEU238 3.3 36.0 1.0 HZ A:PHE242 3.4 38.2 1.0 C8 A:SFX406 3.6 33.9 1.0 HD11 A:LEU178 3.6 40.7 1.0 CD2 A:LEU238 3.7 30.0 1.0 CG2 A:ILE227 3.9 33.0 1.0 H8 A:SFX406 3.9 40.7 1.0 HG22 A:VAL187 3.9 41.2 1.0 CG A:PRO182 4.0 31.5 1.0 HG22 A:ILE227 4.0 39.6 1.0 HD12 A:LEU238 4.0 35.7 1.0 CG A:LEU238 4.1 27.9 1.0 C11 A:SFX406 4.1 34.7 1.0 HB3 A:PRO182 4.2 41.9 1.0 CZ A:PHE242 4.3 31.8 1.0 HG2 A:PRO182 4.3 37.8 1.0 HA A:VAL187 4.3 33.0 1.0 HG23 A:ILE227 4.3 39.6 1.0 CB A:PRO182 4.4 35.0 1.0 HB2 A:PRO182 4.5 41.9 1.0 CD1 A:LEU178 4.5 33.9 1.0 HG23 A:VAL187 4.5 41.2 1.0 HD11 A:ILE227 4.5 42.1 1.0 HG13 A:ILE227 4.5 48.5 1.0 HB3 A:LEU238 4.5 29.7 1.0 HD22 A:LEU238 4.6 36.0 1.0 HD13 A:LEU178 4.6 40.7 1.0 H11 A:SFX406 4.6 41.6 1.0 CG2 A:VAL187 4.7 34.4 1.0 HB3 A:PHE190 4.7 29.9 1.0 C7 A:SFX406 4.7 39.3 1.0 HD12 A:LEU178 4.8 40.7 1.0 HG A:LEU238 4.8 33.5 1.0 HE2 A:PHE242 4.8 42.6 1.0 HD3 A:PRO182 4.9 38.5 1.0 HB2 A:PHE190 4.9 29.9 1.0 CB A:ILE227 4.9 40.0 1.0 C6 A:SFX406 4.9 42.3 1.0 CB A:LEU238 4.9 24.7 1.0 HB A:ILE227 4.9 48.0 1.0 HB3 A:LEU178 5.0 31.2 1.0 HD2 A:PHE190 5.0 35.1 1.0 CD2 A:PHE190 5.0 29.3 1.0 CG A:PHE190 5.0 22.3 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:F406 b:37.9 occ:1.00 F13 A:SFX406 0.0 37.9 1.0 C12 A:SFX406 1.4 37.8 1.0 F14 A:SFX406 2.2 40.4 1.0 F15 A:SFX406 2.2 44.5 1.0 C9 A:SFX406 2.4 31.9 1.0 HD11 A:LEU178 2.8 40.7 1.0 H8 A:SFX406 3.1 40.7 1.0 HZ A:PHE242 3.1 38.2 1.0 C8 A:SFX406 3.1 33.9 1.0 CG A:PHE190 3.4 22.3 1.0 C10 A:SFX406 3.4 34.8 1.0 HD21 A:LEU238 3.4 36.0 1.0 H10 A:SFX406 3.5 41.7 1.0 HD12 A:LEU178 3.5 40.7 1.0 CD1 A:PHE190 3.5 28.8 1.0 HB2 A:PHE190 3.5 29.9 1.0 CD1 A:LEU178 3.6 33.9 1.0 HE1 A:PHE242 3.7 39.9 1.0 CD2 A:PHE190 3.7 29.3 1.0 HD1 A:PHE190 3.8 34.6 1.0 CB A:PHE190 3.8 24.9 1.0 HB3 A:PHE190 3.8 29.9 1.0 CZ A:PHE242 3.9 31.8 1.0 CE1 A:PHE190 3.9 28.2 1.0 HD23 A:LEU238 4.0 36.0 1.0 HD13 A:LEU178 4.0 40.7 1.0 HD2 A:PHE190 4.0 35.1 1.0 CE2 A:PHE190 4.1 27.7 1.0 CD2 A:LEU238 4.2 30.0 1.0 CE1 A:PHE242 4.2 33.3 1.0 CZ A:PHE190 4.2 24.5 1.0 HD13 A:LEU238 4.2 35.7 1.0 HE3 A:MET175 4.3 47.9 1.0 C7 A:SFX406 4.4 39.3 1.0 HE1 A:PHE190 4.4 33.9 1.0 HD21 A:LEU178 4.5 43.1 1.0 C11 A:SFX406 4.6 34.7 1.0 HD23 A:LEU178 4.6 43.1 1.0 HE2 A:PHE190 4.6 33.2 1.0 HG21 A:ILE227 4.7 39.6 1.0 HD22 A:LEU238 4.8 36.0 1.0 CG A:LEU178 4.8 30.8 1.0 HZ A:PHE190 4.8 29.4 1.0 HD11 A:LEU238 4.8 35.7 1.0 HE1 A:MET175 4.9 47.9 1.0 CD2 A:LEU178 4.9 35.9 1.0 CD1 A:LEU238 4.9 29.8 1.0 HA A:VAL187 4.9 33.0 1.0 CE A:MET175 4.9 39.9 1.0 HB3 A:LEU178 5.0 31.2 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:F406 b:40.4 occ:1.00 F14 A:SFX406 0.0 40.4 1.0 C12 A:SFX406 1.4 37.8 1.0 F13 A:SFX406 2.2 37.9 1.0 F15 A:SFX406 2.2 44.5 1.0 C9 A:SFX406 2.4 31.9 1.0 H8 A:SFX406 2.6 40.7 1.0 HB3 A:PHE190 2.7 29.9 1.0 HA A:VAL187 2.7 33.0 1.0 C8 A:SFX406 2.8 33.9 1.0 HB2 A:PHE190 2.9 29.9 1.0 HD23 A:LEU238 2.9 36.0 1.0 CB A:PHE190 3.1 24.9 1.0 HD21 A:LEU238 3.4 36.0 1.0 CG A:PHE190 3.5 22.3 1.0 O A:ASP186 3.5 30.3 1.0 C10 A:SFX406 3.6 34.8 1.0 CD2 A:LEU238 3.6 30.0 1.0 CA A:VAL187 3.7 27.5 1.0 HG22 A:VAL187 3.8 41.2 1.0 HD2 A:PHE190 3.8 35.1 1.0 H10 A:SFX406 3.8 41.7 1.0 CD2 A:PHE190 3.9 29.3 1.0 C A:ASP186 3.9 31.6 1.0 N A:VAL187 3.9 28.5 1.0 HD11 A:LEU238 4.0 35.7 1.0 HG23 A:VAL187 4.1 41.2 1.0 HD13 A:LEU238 4.1 35.7 1.0 C7 A:SFX406 4.2 39.3 1.0 HD22 A:LEU238 4.2 36.0 1.0 HB3 A:ASP186 4.2 49.5 1.0 CD1 A:PHE190 4.3 28.8 1.0 CG2 A:VAL187 4.3 34.4 1.0 H A:PHE190 4.3 30.0 1.0 HG3 A:PRO182 4.3 37.8 1.0 CD1 A:LEU238 4.4 29.8 1.0 HD1 A:PHE190 4.5 34.6 1.0 O A:VAL187 4.5 26.3 1.0 H A:VAL187 4.5 34.2 1.0 C A:VAL187 4.5 26.5 1.0 HD11 A:LEU178 4.5 40.7 1.0 CA A:PHE190 4.5 25.5 1.0 HB2 A:PRO182 4.6 41.9 1.0 CB A:VAL187 4.6 29.8 1.0 HG13 A:VAL187 4.7 41.4 1.0 CG A:LEU238 4.7 27.9 1.0 HZ A:PHE242 4.7 38.2 1.0 HE3 A:MET175 4.7 47.9 1.0 C11 A:SFX406 4.7 34.7 1.0 H7 A:SFX406 4.7 47.1 1.0 HB3 A:PRO182 4.7 41.9 1.0 CE2 A:PHE190 4.8 27.7 1.0 N A:PHE190 4.9 25.0 1.0 CB A:ASP186 4.9 41.3 1.0 HB2 A:ASP186 4.9 49.5 1.0 CB A:PRO182 4.9 35.0 1.0 C6 A:SFX406 5.0 42.3 1.0 CG A:PRO182 5.0 31.5 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.