Zinc in PDB 5wcw: Phosphotriesterase Variant S4

The structure of Phosphotriesterase Variant S4, PDB code: 5wcw 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)	39.25 / 1.46
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.513, 85.887, 88.370, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 23.4

The structure of Phosphotriesterase Variant S4 also contains other interesting chemical elements:

Arsenic

(As)

2 atoms

The binding sites of Zinc atom in the Phosphotriesterase Variant S4 (pdb code 5wcw). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Phosphotriesterase Variant S4, PDB code: 5wcw:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Phosphotriesterase Variant S4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Phosphotriesterase Variant S4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2401 b:14.9 occ:1.00 O2 A:CAC2405 1.8 15.4 0.9 NE2 A:HIS55 2.0 12.8 1.0 NE2 A:HIS57 2.1 13.9 1.0 OQ1 A:KCX169 2.1 15.2 1.0 OD1 A:ASP301 2.4 15.0 1.0 CD2 A:HIS55 3.0 12.9 1.0 CE1 A:HIS57 3.0 12.6 1.0 CE1 A:HIS55 3.0 15.2 1.0 CX A:KCX169 3.0 14.3 1.0 CD2 A:HIS57 3.1 13.9 1.0 CG A:ASP301 3.1 14.8 1.0 AS A:CAC2405 3.3 18.3 0.9 OD2 A:ASP301 3.3 16.5 1.0 OQ2 A:KCX169 3.4 14.7 1.0 O1 A:CAC2405 3.6 21.0 0.9 CG2 A:VAL101 3.9 15.0 1.0 ZN A:ZN2402 4.0 16.8 0.9 NZ A:KCX169 4.0 13.8 1.0 ND1 A:HIS55 4.1 15.5 1.0 CG A:HIS55 4.1 13.6 1.0 CE1 A:HIS230 4.1 22.6 1.0 ND1 A:HIS57 4.1 14.6 1.0 CG A:HIS57 4.2 16.9 1.0 C2 A:CAC2405 4.2 14.8 0.9 NE2 A:HIS230 4.5 16.4 1.0 CB A:ASP301 4.5 15.3 1.0 C1 A:CAC2405 4.9 17.2 0.9

Zinc binding site 2 out of 4 in the Phosphotriesterase Variant S4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Phosphotriesterase Variant S4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2402 b:16.8 occ:0.94 C2 A:CAC2405 1.8 14.8 0.9 OQ2 A:KCX169 1.9 14.7 1.0 NE2 A:HIS230 2.0 16.4 1.0 ND1 A:HIS201 2.1 18.5 1.0 CD2 A:HIS230 3.0 17.1 1.0 O2 A:CAC2405 3.0 15.4 0.9 CX A:KCX169 3.0 14.3 1.0 CE1 A:HIS230 3.0 22.6 1.0 AS A:CAC2405 3.0 18.3 0.9 CE1 A:HIS201 3.1 16.9 1.0 CG A:HIS201 3.1 18.6 1.0 OQ1 A:KCX169 3.4 15.2 1.0 CB A:HIS201 3.5 23.4 1.0 NE1 A:TRP131 3.8 16.7 1.0 ZN A:ZN2401 4.0 14.9 1.0 ND1 A:HIS230 4.1 21.6 1.0 CG A:HIS230 4.1 20.1 1.0 NZ A:KCX169 4.1 13.8 1.0 C1 A:CAC2405 4.2 17.2 0.9 NE2 A:HIS201 4.2 21.5 1.0 CD2 A:HIS201 4.3 18.8 1.0 CE1 A:HIS55 4.3 15.2 1.0 O1 A:CAC2405 4.3 21.0 0.9 CA A:HIS201 4.3 14.6 1.0 CD1 A:TRP131 4.4 18.7 1.0 NE2 A:HIS55 4.5 12.8 1.0 CE A:KCX169 4.7 13.8 1.0 OD2 A:ASP301 4.7 16.5 1.0

Zinc binding site 3 out of 4 in the Phosphotriesterase Variant S4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Phosphotriesterase Variant S4 within 5.0Å range: probe atom residue distance (Å) B Occ G:Zn2401 b:31.0 occ:1.00 NE2 G:HIS57 2.1 30.9 1.0 NE2 G:HIS55 2.1 31.6 1.0 OQ2 G:KCX169 2.2 27.9 1.0 OD1 G:ASP301 2.3 35.4 1.0 O2 G:CAC2404 2.9 37.0 0.7 H22 G:CAC2404 2.9 40.6 0.7 CD2 G:HIS55 3.0 31.2 1.0 CE1 G:HIS57 3.0 26.5 1.0 CX G:KCX169 3.1 27.3 1.0 O1 G:CAC2404 3.1 34.1 0.7 CD2 G:HIS57 3.1 30.4 1.0 CE1 G:HIS55 3.1 29.6 1.0 CG G:ASP301 3.1 38.0 1.0 AS G:CAC2404 3.2 33.2 0.7 OD2 G:ASP301 3.4 34.4 1.0 OQ1 G:KCX169 3.4 27.9 1.0 C2 G:CAC2404 3.5 33.9 0.7 ZN G:ZN2402 3.8 31.3 0.9 CE1 G:HIS230 4.1 34.8 1.0 H21 G:CAC2404 4.1 40.6 0.7 NZ G:KCX169 4.1 32.2 1.0 ND1 G:HIS57 4.1 28.4 1.0 CG2 G:VAL101 4.2 26.8 1.0 CG G:HIS55 4.2 29.5 1.0 H23 G:CAC2404 4.2 40.6 0.7 CG G:HIS57 4.2 27.4 1.0 ND1 G:HIS55 4.2 30.9 1.0 NE2 G:HIS230 4.3 33.4 1.0 CB G:ASP301 4.5 35.7 1.0

Zinc binding site 4 out of 4 in the Phosphotriesterase Variant S4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Phosphotriesterase Variant S4 within 5.0Å range: probe atom residue distance (Å) B Occ G:Zn2402 b:31.3 occ:0.91 OQ1 G:KCX169 2.0 27.9 1.0 NE2 G:HIS230 2.1 33.4 1.0 ND1 G:HIS201 2.1 32.1 1.0 O2 G:CAC2404 2.2 37.0 0.7 CD2 G:HIS230 3.0 33.6 1.0 O1 G:CAC2404 3.0 34.1 0.7 CX G:KCX169 3.0 27.3 1.0 CE1 G:HIS201 3.0 32.2 1.0 AS G:CAC2404 3.1 33.2 0.7 CG G:HIS201 3.1 32.0 1.0 CE1 G:HIS230 3.1 34.8 1.0 OQ2 G:KCX169 3.4 27.9 1.0 CB G:HIS201 3.4 33.1 1.0 H13 G:CAC2404 3.7 40.6 0.7 ZN G:ZN2401 3.8 31.0 1.0 NE1 G:TRP131 3.9 25.2 1.0 C1 G:CAC2404 4.1 33.9 0.7 CE1 G:HIS55 4.1 29.6 1.0 CG G:HIS230 4.1 34.3 1.0 NE2 G:HIS201 4.2 36.5 1.0 NZ G:KCX169 4.2 32.2 1.0 ND1 G:HIS230 4.2 36.0 1.0 CD2 G:HIS201 4.2 32.0 1.0 CA G:HIS201 4.3 32.5 1.0 NE2 G:HIS55 4.3 31.6 1.0 CD1 G:TRP131 4.5 29.4 1.0 CE G:KCX169 4.5 29.1 1.0 H11 G:CAC2404 4.6 40.6 0.7 H12 G:CAC2404 4.7 40.6 0.7 OD2 G:ASP301 4.8 34.4 1.0 C2 G:CAC2404 5.0 33.9 0.7

C.M.Miton, E.C.Campbell, C.J.Jackson, N.Tokuriki. Phosphotriesterase Variant S4 To Be Published.