Chlorine 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:

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

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Coxsackie B3 2C Protein in Complex with S-Fluoxetine, PDB code: 6s3a:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl403 b:24.1 occ:1.00 H A:SER233 2.4 16.7 1.0 O A:HOH697 2.9 34.7 1.0 HB A:THR231 2.9 20.2 1.0 O A:HOH631 3.0 17.6 1.0 HB2 A:SER233 3.0 21.9 1.0 N A:SER233 3.2 13.9 1.0 H A:VAL232 3.3 17.5 1.0 HB3 A:SER233 3.4 21.9 1.0 HB A:VAL232 3.5 15.1 1.0 CB A:SER233 3.6 18.2 1.0 N A:VAL232 3.7 14.6 1.0 CB A:THR231 3.8 16.9 1.0 CA A:SER233 4.0 12.9 1.0 HG1 A:THR231 4.0 20.0 1.0 OG1 A:THR231 4.1 16.7 1.0 C A:VAL232 4.2 14.0 1.0 CA A:VAL232 4.3 11.9 1.0 CB A:VAL232 4.3 12.6 1.0 HA A:SER233 4.4 15.5 1.0 C A:THR231 4.5 12.2 1.0 HH22 A:ARG236 4.5 20.4 1.0 HG21 A:THR231 4.6 19.3 1.0 CA A:THR231 4.6 13.9 1.0 HH12 A:ARG236 4.6 17.6 1.0 HA A:THR231 4.7 16.6 1.0 O A:HOH604 4.7 33.5 1.0 HG23 A:VAL232 4.7 17.6 1.0 CG2 A:THR231 4.7 16.0 1.0 H A:ASP234 4.8 16.6 1.0 OG A:SER233 4.9 23.1 1.0 HG22 A:THR231 4.9 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.