Zinc in PDB 6fqe: Phosphotriesterase PTE_A53_4

All present enzymatic activity of Phosphotriesterase PTE_A53_4:
3.1.8.1;

The structure of Phosphotriesterase PTE_A53_4, PDB code: 6fqe was solved by O.Dym, N.Aggarwal, S.Albeck, T.Unger, S.Hamer Rogotner, I.Silman, H.Leader, Y.Ashani, M.Goldsmith, P.Greisen, D.Tawfik, L.J.Sussman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.14 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.550, 81.300, 70.610, 90.00, 94.96, 90.00
R / Rfree (%)	16 / 18.7

The binding sites of Zinc atom in the Phosphotriesterase PTE_A53_4 (pdb code 6fqe). 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 PTE_A53_4, PDB code: 6fqe:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Phosphotriesterase PTE_A53_4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Phosphotriesterase PTE_A53_4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:11.8 occ:1.00 OAF A:D6K404 1.9 15.7 1.0 NE2 A:HIS57 2.0 9.3 1.0 O2 A:FMT401 2.1 11.8 1.0 NE2 A:HIS55 2.1 8.2 1.0 OD1 A:ASP301 2.2 11.1 1.0 CD2 A:HIS55 2.9 9.7 1.0 CAL A:D6K404 3.0 16.5 1.0 CE1 A:HIS57 3.0 10.2 1.0 CD2 A:HIS57 3.0 9.8 1.0 CG A:ASP301 3.1 8.4 1.0 CE1 A:HIS55 3.2 8.9 1.0 C A:FMT401 3.3 11.1 1.0 CAH A:D6K404 3.3 9.1 1.0 OD2 A:ASP301 3.4 10.0 1.0 O1 A:FMT401 3.5 9.9 1.0 CAI A:D6K404 3.7 22.9 1.0 ZN A:ZN403 3.8 10.8 1.0 CG2 A:VAL101 4.0 10.6 1.0 O A:HOH501 4.0 36.7 1.0 CE1 A:HIS230 4.1 9.8 1.0 ND1 A:HIS57 4.1 10.0 1.0 CG A:HIS57 4.1 9.0 1.0 CG A:HIS55 4.1 10.8 1.0 OAJ A:D6K404 4.2 15.7 1.0 ND1 A:HIS55 4.2 7.7 1.0 NE2 A:HIS230 4.4 10.1 1.0 CB A:ASP301 4.4 11.4 1.0 CAE A:D6K404 4.4 19.5 1.0 NZ A:LYS169 4.5 11.8 1.0 CAK A:D6K404 4.6 21.1 1.0 OAG A:D6K404 4.7 27.1 1.0 CAA A:D6K404 4.7 18.8 1.0 CA A:ASP301 4.9 8.3 1.0

Zinc binding site 2 out of 4 in the Phosphotriesterase PTE_A53_4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Phosphotriesterase PTE_A53_4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:10.8 occ:1.00 O1 A:FMT401 2.0 9.9 1.0 NE2 A:HIS230 2.0 10.1 1.0 ND1 A:HIS201 2.0 11.6 1.0 O A:HOH501 2.1 36.7 1.0 CAL A:D6K404 2.9 16.5 1.0 CD2 A:HIS230 3.0 9.8 1.0 CE1 A:HIS201 3.0 15.3 1.0 CE1 A:HIS230 3.0 9.8 1.0 CG A:HIS201 3.1 12.4 1.0 OAF A:D6K404 3.1 15.7 1.0 C A:FMT401 3.2 11.1 1.0 O2 A:FMT401 3.3 11.8 1.0 CB A:HIS201 3.5 9.2 1.0 ZN A:ZN402 3.8 11.8 1.0 OAJ A:D6K404 3.8 15.7 1.0 CAH A:D6K404 3.9 9.1 1.0 NE1 A:TRP131 4.0 17.5 1.0 ND1 A:HIS230 4.1 9.4 1.0 CG A:HIS230 4.1 9.0 1.0 NE2 A:HIS201 4.1 15.5 1.0 CD2 A:HIS201 4.2 12.0 1.0 CE1 A:HIS55 4.2 8.9 1.0 NE2 A:HIS55 4.3 8.2 1.0 O A:HOH522 4.3 20.9 1.0 CA A:HIS201 4.3 10.1 1.0 NZ A:LYS169 4.5 11.8 1.0 CD1 A:TRP131 4.5 15.1 1.0 OD2 A:ASP301 4.7 10.0 1.0 CE A:LYS169 4.8 9.8 1.0

Zinc binding site 3 out of 4 in the Phosphotriesterase PTE_A53_4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Phosphotriesterase PTE_A53_4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:16.4 occ:1.00 OAF B:D6K404 1.8 28.9 1.0 NE2 B:HIS57 2.0 14.0 1.0 O2 B:FMT401 2.1 16.1 1.0 NE2 B:HIS55 2.1 11.4 1.0 OD1 B:ASP301 2.3 14.2 1.0 CAL B:D6K404 2.9 24.3 1.0 CE1 B:HIS57 3.0 16.4 1.0 CD2 B:HIS55 3.0 15.2 1.0 CD2 B:HIS57 3.1 13.8 1.0 CG B:ASP301 3.1 15.9 1.0 CE1 B:HIS55 3.2 13.4 1.0 CAH B:D6K404 3.3 22.7 1.0 C B:FMT401 3.3 14.1 1.0 OD2 B:ASP301 3.3 14.1 1.0 O1 B:FMT401 3.7 12.5 1.0 O B:HOH501 3.8 31.1 1.0 CAI B:D6K404 3.8 30.6 1.0 ZN B:ZN403 3.9 15.1 1.0 CE1 B:HIS230 4.0 15.6 1.0 CG2 B:VAL101 4.1 10.9 1.0 OAJ B:D6K404 4.1 33.7 1.0 ND1 B:HIS57 4.1 10.8 1.0 CG B:HIS57 4.2 14.1 1.0 CG B:HIS55 4.2 12.6 1.0 ND1 B:HIS55 4.3 12.4 1.0 CAE B:D6K404 4.3 31.1 1.0 NE2 B:HIS230 4.3 14.3 1.0 CB B:ASP301 4.4 10.9 1.0 CAK B:D6K404 4.5 35.9 1.0 NZ B:LYS169 4.6 16.2 1.0 OAG B:D6K404 4.7 38.4 1.0 CAA B:D6K404 4.8 25.9 1.0 CA B:ASP301 4.9 10.7 1.0

Zinc binding site 4 out of 4 in the Phosphotriesterase PTE_A53_4


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Phosphotriesterase PTE_A53_4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn403 b:15.1 occ:1.00 O1 B:FMT401 2.0 12.5 1.0 NE2 B:HIS230 2.0 14.3 1.0 ND1 B:HIS201 2.1 15.0 1.0 O B:HOH501 2.3 31.1 1.0 CD2 B:HIS230 2.9 13.2 1.0 CE1 B:HIS201 3.0 15.9 1.0 CAL B:D6K404 3.0 24.3 1.0 CE1 B:HIS230 3.1 15.6 1.0 CG B:HIS201 3.1 13.8 1.0 C B:FMT401 3.2 14.1 1.0 O2 B:FMT401 3.2 16.1 1.0 CB B:HIS201 3.5 13.8 1.0 OAF B:D6K404 3.5 28.9 1.0 CAH B:D6K404 3.8 22.7 1.0 ZN B:ZN402 3.9 16.4 1.0 OAJ B:D6K404 4.0 33.7 1.0 NE1 B:TRP131 4.0 19.2 1.0 CG B:HIS230 4.1 11.9 1.0 ND1 B:HIS230 4.1 13.4 1.0 NE2 B:HIS201 4.2 16.4 1.0 CD2 B:HIS201 4.2 18.7 1.0 CE1 B:HIS55 4.3 13.4 1.0 NE2 B:HIS55 4.3 11.4 1.0 CA B:HIS201 4.4 13.9 1.0 CD1 B:TRP131 4.5 17.3 1.0 NZ B:LYS169 4.6 16.2 1.0 OD2 B:ASP301 4.8 14.1 1.0 CE B:LYS169 4.8 14.6 1.0

O.Dym, N.Aggarwal, S.Albeck, T.Unger, S.Hamer Rogotner, I.Silman, H.Leader, Y.Ashani, M.Goldsmith, P.Greisen, D.Tawfik, L.J.Sussman. Phosphotriesterase PTE_A53_4 To Be Published.