Arsenic in PDB 5wms: Phosphotriesterase Variant S7

The structure of Phosphotriesterase Variant S7, PDB code: 5wms 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)	43.06 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.658, 86.125, 176.870, 90.00, 90.00, 90.00
R / Rfree (%)	26.4 / 29.3

The structure of Phosphotriesterase Variant S7 also contains other interesting chemical elements:

Zinc

(Zn)

8 atoms

The binding sites of Arsenic atom in the Phosphotriesterase Variant S7 (pdb code 5wms). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Phosphotriesterase Variant S7, PDB code: 5wms:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in the Phosphotriesterase Variant S7


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Phosphotriesterase Variant S7 within 5.0Å range: probe atom residue distance (Å) B Occ A:As2403 b:15.9 occ:0.77 AS A:CAC2403 0.0 15.9 0.8 O1 A:CAC2403 1.6 13.7 0.8 O2 A:CAC2403 1.8 12.9 0.8 C1 A:CAC2403 2.0 13.9 0.8 C2 A:CAC2403 2.0 18.7 0.8 ZN A:ZN2402 3.1 14.9 0.8 ZN A:ZN2401 3.3 14.8 1.0 OQ2 A:KCX169 3.4 16.4 1.0 OQ1 A:KCX169 4.0 19.6 1.0 OD2 A:ASP301 4.0 17.8 1.0 NE1 A:TRP131 4.0 19.9 1.0 O2 A:MPD2405 4.1 29.0 0.7 CX A:KCX169 4.1 16.6 1.0 NE2 A:HIS230 4.2 35.3 1.0 NE2 A:HIS57 4.3 16.3 1.0 OD1 A:ASP301 4.4 17.3 1.0 CZ2 A:TRP131 4.5 20.6 1.0 ND1 A:HIS201 4.6 36.1 1.0 CE2 A:TRP131 4.6 21.6 1.0 CE1 A:HIS230 4.6 35.0 1.0 CG A:ASP301 4.7 18.9 1.0 CE1 A:HIS201 4.9 36.8 1.0 CE1 A:HIS57 4.9 14.0 1.0 NE2 A:HIS55 5.0 15.9 1.0 C3 A:MPD2405 5.0 18.8 0.7

Arsenic binding site 2 out of 4 in the Phosphotriesterase Variant S7


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Phosphotriesterase Variant S7 within 5.0Å range: probe atom residue distance (Å) B Occ G:As2403 b:23.2 occ:0.78 AS G:CAC2403 0.0 23.2 0.8 O1 G:CAC2403 1.5 13.8 0.8 O2 G:CAC2403 1.8 25.7 0.8 C1 G:CAC2403 1.9 25.7 0.8 C2 G:CAC2403 2.0 33.3 0.8 ZN G:ZN2402 3.2 21.7 0.8 ZN G:ZN2401 3.6 20.9 0.9 OD2 G:ASP301 3.9 35.3 1.0 OQ1 G:KCX169 3.9 22.5 1.0 NE2 G:HIS230 4.3 34.6 1.0 NE1 G:TRP131 4.3 20.2 1.0 OQ2 G:KCX169 4.5 23.1 1.0 NE2 G:HIS57 4.5 28.6 1.0 CX G:KCX169 4.6 19.6 1.0 OD1 G:ASP301 4.6 35.0 1.0 CG G:ASP301 4.7 35.3 1.0 CZ2 G:TRP131 4.7 24.1 1.0 CE1 G:HIS230 4.7 34.9 1.0 ND1 G:HIS201 4.7 38.5 1.0 CE1 G:HIS201 4.8 34.3 1.0 CE2 G:TRP131 4.8 24.4 1.0

Arsenic binding site 3 out of 4 in the Phosphotriesterase Variant S7


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Phosphotriesterase Variant S7 within 5.0Å range: probe atom residue distance (Å) B Occ Q:As2403 b:22.7 occ:0.82 AS Q:CAC2403 0.0 22.7 0.8 O1 Q:CAC2403 1.6 15.5 0.8 O2 Q:CAC2403 1.7 16.9 0.8 C1 Q:CAC2403 2.0 18.9 0.8 C2 Q:CAC2403 2.0 21.0 0.8 ZN Q:ZN2402 3.1 17.5 0.8 ZN Q:ZN2401 3.3 15.4 0.8 OQ1 Q:KCX169 3.4 22.4 1.0 OD2 Q:ASP301 3.9 43.0 1.0 OQ2 Q:KCX169 3.9 21.5 1.0 CX Q:KCX169 4.1 20.5 1.0 NE2 Q:HIS230 4.1 18.9 1.0 NE1 Q:TRP131 4.2 26.4 1.0 OD1 Q:ASP301 4.2 42.3 1.0 CM Q:MPD2406 4.3 40.3 1.0 C3 Q:MPD2406 4.3 36.6 1.0 NE2 Q:HIS57 4.4 28.4 1.0 CG Q:ASP301 4.5 42.7 1.0 CE1 Q:HIS230 4.5 16.8 1.0 ND1 Q:HIS201 4.6 17.6 1.0 CZ2 Q:TRP131 4.6 27.2 1.0 CE2 Q:TRP131 4.7 26.5 1.0 CE1 Q:HIS201 4.8 22.6 1.0 C2 Q:MPD2406 4.9 40.7 1.0 NE2 Q:HIS55 4.9 27.7 1.0

Arsenic binding site 4 out of 4 in the Phosphotriesterase Variant S7


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Phosphotriesterase Variant S7 within 5.0Å range: probe atom residue distance (Å) B Occ S:As2403 b:22.7 occ:0.82 AS S:CAC2403 0.0 22.7 0.8 O1 S:CAC2403 1.6 15.9 0.8 O2 S:CAC2403 1.8 20.6 0.8 C1 S:CAC2403 1.9 10.3 0.8 C2 S:CAC2403 2.0 15.6 0.8 ZN S:ZN2402 3.0 21.9 0.8 ZN S:ZN2401 3.1 20.9 0.9 OQ2 S:KCX169 3.5 39.9 1.0 OQ1 S:KCX169 3.7 39.8 1.0 CX S:KCX169 3.9 39.9 1.0 NE2 S:HIS230 4.1 36.8 1.0 NE1 S:TRP131 4.1 39.5 1.0 OD2 S:ASP301 4.2 27.7 1.0 NE2 S:HIS57 4.2 25.7 1.0 ND1 S:HIS201 4.4 36.5 1.0 OD1 S:ASP301 4.4 25.1 1.0 CE1 S:HIS230 4.5 36.9 1.0 CZ2 S:TRP131 4.5 39.2 1.0 CE2 S:TRP131 4.6 39.3 1.0 CE1 S:HIS201 4.7 36.6 1.0 CG S:ASP301 4.7 26.8 1.0 CE1 S:HIS57 4.8 25.7 1.0 NE2 S:HIS55 4.9 26.7 1.0

C.M.Miton, E.C.Campbell, C.J.Jackson, N.Tokuriki. Phosphotriesterase Variant S7 To Be Published.