Calcium in PDB 6h0a: Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations

The structure of Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations, PDB code: 6h0a was solved by M.Ben-David, J.L.Sussman, D.S.Tawfik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.23 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.457, 94.457, 141.604, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 20.6

The structure of Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Calcium atom in the Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations (pdb code 6h0a). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations, PDB code: 6h0a:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:21.3 occ:1.00 OD2 A:ASP54 2.4 19.7 1.0 O A:ILE117 2.4 19.9 1.0 O A:HOH532 2.4 19.4 1.0 OD1 A:ASP169 2.5 21.3 1.0 OD2 A:ASP169 2.5 21.9 1.0 O A:HOH525 2.5 22.7 1.0 O A:HOH516 2.6 22.0 1.0 CG A:ASP169 2.8 23.2 1.0 CG A:ASP54 3.3 21.5 1.0 OD1 A:ASP54 3.5 19.8 1.0 C A:ILE117 3.5 21.3 1.0 N A:ILE117 3.7 21.5 1.0 O A:ILE170 3.8 21.1 1.0 O A:HOH582 4.0 20.0 1.0 O A:HOH550 4.2 22.6 1.0 CA A:ILE117 4.3 22.8 1.0 CB A:ASP169 4.4 17.7 1.0 N A:SER118 4.6 18.9 1.0 OE2 A:GLU56 4.6 27.7 1.0 C A:GLY116 4.6 24.6 1.0 CB A:ASP54 4.7 20.4 1.0 CA A:GLY116 4.7 21.2 1.0 O A:ILE226 4.7 18.9 1.0 CG1 A:ILE117 4.8 21.1 1.0 CA A:SER118 4.8 22.5 1.0 N A:ILE170 4.9 18.4 1.0 C A:ILE170 4.9 20.4 1.0 CB A:SER118 4.9 20.6 1.0

Calcium binding site 2 out of 2 in the Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Serum Paraoxonase-1 By Directed Evolution with the L69G/H115W/H134R/F222S/T332S Mutations within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:41.4 occ:0.64 O A:HOH539 2.3 34.4 1.0 OD1 A:ASN224 2.4 32.4 1.0 O A:HOH505 2.4 29.3 1.0 OD2 A:ASP269 2.4 27.8 1.0 O A:HOH561 2.5 42.4 1.0 CG A:ASP269 3.2 27.6 1.0 OD1 A:ASP269 3.3 26.4 1.0 CG A:ASN224 3.5 30.7 1.0 ND2 A:ASN168 3.7 26.9 1.0 OD1 A:ASN168 4.0 25.0 1.0 NE1 A:TRP115 4.1 38.3 1.0 CB A:ASN224 4.1 28.8 1.0 OE2 A:GLU53 4.1 25.9 1.0 CG A:ASN168 4.3 27.7 1.0 OD1 A:ASN270 4.5 24.3 1.0 CB A:ASP269 4.6 25.6 1.0 ND2 A:ASN224 4.6 31.1 1.0 O A:HOH527 4.7 31.1 1.0 O A:HOH674 4.7 48.3 1.0 ND2 A:ASN270 4.7 20.2 1.0 CE2 A:TRP115 4.9 36.5 1.0 CG A:ASN270 4.9 23.5 1.0

M.Ben-David, D.S.Tawfik, J.L.Sussman. An Epistatic Ratchet Versus A Reversible Transition in the Evolution of Enzyme Function To Be Published.