Sodium 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:

Fluorine	(F)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Sodium 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 Sodium atom.
In total 2 binding sites of Sodium where determined in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine, PDB code: 6t3w:
Jump to Sodium binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na 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:Na407 b:48.8 occ:1.00 HB3 A:HIS243 2.7 30.8 1.0 HH21 A:ARG317 2.9 35.8 1.0 NH2 A:ARG317 3.6 29.8 1.0 CB A:HIS243 3.7 25.6 1.0 HG2 A:GLU313 3.7 27.3 1.0 HH22 A:ARG317 3.8 35.8 1.0 OE2 A:GLU313 3.8 31.6 1.0 CD A:GLU313 3.9 31.4 1.0 CG A:HIS243 4.1 29.1 1.0 HD2 A:HIS243 4.2 38.3 1.0 OE1 A:GLU313 4.2 33.1 1.0 HB2 A:HIS243 4.2 30.8 1.0 HA A:HIS243 4.2 29.0 1.0 CD2 A:HIS243 4.4 31.9 1.0 CG A:GLU313 4.4 22.8 1.0 CA A:HIS243 4.5 24.1 1.0 HE A:ARG317 4.6 31.1 1.0 O A:HIS243 4.7 25.3 1.0 O A:HOH509 4.7 51.1 1.0 CZ A:ARG317 4.8 27.6 1.0 HG3 A:GLU313 4.9 27.3 1.0 C A:HIS243 4.9 25.5 1.0

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


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na 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:Na408 b:40.3 occ:1.00 O A:SER252 2.3 34.6 1.0 O A:SER255 2.3 30.0 1.0 O A:HOH555 2.4 48.0 1.0 C A:SER252 3.4 30.4 1.0 HE21 A:GLN256 3.5 37.9 1.0 C A:SER255 3.5 31.9 1.0 HG3 A:GLN256 3.6 36.7 1.0 H A:SER255 3.6 32.1 1.0 HA A:MET253 3.6 40.0 1.0 HB2 A:SER252 3.7 41.7 1.0 HA A:GLN256 3.8 30.5 1.0 HA A:SER252 4.1 36.1 1.0 HB3 A:SER255 4.1 37.2 1.0 NE2 A:GLN256 4.2 31.6 1.0 CA A:SER252 4.2 30.1 1.0 N A:SER255 4.2 26.8 1.0 CA A:MET253 4.3 33.4 1.0 N A:MET253 4.3 28.9 1.0 CA A:SER255 4.4 28.4 1.0 CB A:SER252 4.4 34.7 1.0 CG A:GLN256 4.5 30.6 1.0 N A:GLN256 4.5 28.1 1.0 C A:MET253 4.5 32.7 1.0 O A:HOH546 4.5 43.9 1.0 CA A:GLN256 4.5 25.4 1.0 O A:HOH541 4.6 41.5 1.0 O A:MET253 4.7 28.7 1.0 HE22 A:GLN256 4.7 37.9 1.0 CB A:SER255 4.8 31.0 1.0 CD A:GLN256 4.8 33.0 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.