Arsenic in PDB 5wcq: Phosphotriesterase Variant S2

The structure of Phosphotriesterase Variant S2, PDB code: 5wcq was solved by C.M.Miton, E.C.Campbell, C.J.Jackson, N.Tokuriki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.20 / 1.58
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.233, 85.476, 88.215, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 19.3

The structure of Phosphotriesterase Variant S2 also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Arsenic atom in the Phosphotriesterase Variant S2 (pdb code 5wcq). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Phosphotriesterase Variant S2, PDB code: 5wcq:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Phosphotriesterase Variant S2


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Phosphotriesterase Variant S2 within 5.0Å range: probe atom residue distance (Å) B Occ A:As2403 b:17.8 occ:0.91 AS A:CAC2403 0.0 17.8 0.9 O1 A:CAC2403 1.7 14.8 0.9 O2 A:CAC2403 1.7 14.5 0.9 C1 A:CAC2403 1.9 17.7 0.9 C2 A:CAC2403 2.0 17.1 0.9 ZN A:ZN2402 3.1 15.2 0.8 ZN A:ZN2401 3.3 14.6 0.9 OQ1 A:KCX169 3.5 17.8 1.0 OD2 A:ASP301 3.9 16.5 1.0 OQ2 A:KCX169 4.0 14.4 1.0 NE1 A:TRP131 4.1 16.1 1.0 CX A:KCX169 4.1 16.6 1.0 NE2 A:HIS230 4.2 18.0 1.0 C4 A:MPD2406 4.2 39.8 1.0 NE2 A:HIS57 4.3 14.5 1.0 OD1 A:ASP301 4.3 16.6 1.0 O4 A:MPD2406 4.3 40.8 1.0 CZ2 A:TRP131 4.5 16.9 1.0 CE1 A:HIS230 4.5 19.7 1.0 ND1 A:HIS201 4.5 17.2 1.0 CG A:ASP301 4.6 15.6 1.0 CE2 A:TRP131 4.6 16.6 1.0 O A:HOH2687 4.7 38.7 1.0 CE1 A:HIS201 4.8 20.8 1.0 C5 A:MPD2406 4.9 36.0 1.0 CE1 A:HIS57 4.9 14.4 1.0 NE2 A:HIS55 4.9 14.4 1.0 O A:HOH2695 5.0 49.1 1.0 O A:HOH2663 5.0 34.8 1.0

Arsenic binding site 2 out of 2 in the Phosphotriesterase Variant S2


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Phosphotriesterase Variant S2 within 5.0Å range: probe atom residue distance (Å) B Occ G:As2403 b:18.9 occ:0.91 AS G:CAC2403 0.0 18.9 0.9 O1 G:CAC2403 1.7 17.3 0.9 O2 G:CAC2403 1.7 17.5 0.9 C2 G:CAC2403 1.9 19.8 0.9 C1 G:CAC2403 1.9 18.8 0.9 ZN G:ZN2402 3.1 16.9 0.9 ZN G:ZN2401 3.3 17.4 1.0 OQ2 G:KCX169 3.5 16.4 1.0 O4 G:MPD2406 3.6 39.4 0.7 OD2 G:ASP301 3.9 17.9 1.0 OQ1 G:KCX169 4.0 17.0 1.0 NE2 G:HIS230 4.1 18.7 1.0 CX G:KCX169 4.1 18.7 1.0 NE1 G:TRP131 4.2 18.1 1.0 NE2 G:HIS57 4.3 14.0 1.0 OD1 G:ASP301 4.3 17.5 1.0 CE1 G:HIS230 4.5 20.1 1.0 O G:HOH2725 4.5 41.5 1.0 CG G:ASP301 4.5 17.4 1.0 ND1 G:HIS201 4.6 15.8 1.0 CZ2 G:TRP131 4.6 23.0 1.0 O2 G:MPD2406 4.7 33.9 0.7 CE2 G:TRP131 4.7 20.3 1.0 CE1 G:HIS201 4.8 23.3 1.0 C4 G:MPD2406 4.8 33.5 0.7 CE1 G:HIS57 4.9 16.9 1.0 NE2 G:HIS55 4.9 18.2 1.0

C.M.Miton, E.C.Campbell, C.J.Jackson, N.Tokuriki. Phosphotriesterase Variant S2 To Be Published.