Cobalt in PDB 3a3x: Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S)

All present enzymatic activity of Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S):
3.1.8.1;

The structure of Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S), PDB code: 3a3x was solved by D.L.Ollis, D.S.Tawfik, G.Schenk, C.J.Jackson, J.L.Foo, N.Tokuriki, L.Afriat, P.D.Carr, H.K.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.70
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	109.156, 109.156, 62.692, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 19.6

The binding sites of Cobalt atom in the Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S) (pdb code 3a3x). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S), PDB code: 3a3x:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S)


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Co800 b:13.4 occ:1.00 O A:HOH613 2.0 15.1 1.0 NE2 A:HIS57 2.1 12.1 1.0 OQ2 A:KCX169 2.1 15.8 1.0 NE2 A:HIS55 2.1 12.9 1.0 OD1 A:ASP301 2.1 11.1 1.0 CG A:ASP301 3.0 13.3 1.0 CX A:KCX169 3.0 17.1 1.0 CE1 A:HIS57 3.0 12.7 1.0 CD2 A:HIS55 3.1 10.8 1.0 CD2 A:HIS57 3.1 12.5 1.0 CE1 A:HIS55 3.1 10.9 1.0 OD2 A:ASP301 3.3 15.7 1.0 OQ1 A:KCX169 3.4 16.3 1.0 CO A:CO801 3.6 19.2 0.9 NZ A:KCX169 4.1 14.9 1.0 CG2 A:VAL101 4.1 12.2 1.0 ND1 A:HIS57 4.2 12.3 1.0 CG A:HIS57 4.2 12.2 1.0 CG A:HIS55 4.2 10.5 1.0 ND1 A:HIS55 4.2 11.7 1.0 O A:HOH615 4.2 48.3 1.0 CE1 A:HIS230 4.3 17.3 1.0 O A:HOH616 4.3 24.0 1.0 O A:HOH614 4.3 42.2 1.0 CB A:ASP301 4.3 12.3 1.0 NE2 A:HIS230 4.4 17.8 1.0 CA A:ASP301 4.8 11.9 1.0

Cobalt binding site 2 out of 2 in the Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S)


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Structure of Opda Mutant (G60A/A80V/R118Q/K185R/Q206P/D208G/I260T/G273S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Co801 b:19.2 occ:0.90 OQ1 A:KCX169 2.0 16.3 1.0 ND1 A:HIS201 2.0 19.6 1.0 NE2 A:HIS230 2.1 17.8 1.0 O A:HOH613 2.1 15.1 1.0 O A:HOH616 2.4 24.0 1.0 CE1 A:HIS201 2.9 21.0 1.0 CD2 A:HIS230 3.0 18.4 1.0 CE1 A:HIS230 3.0 17.3 1.0 CX A:KCX169 3.1 17.1 1.0 CG A:HIS201 3.1 20.5 1.0 OQ2 A:KCX169 3.4 15.8 1.0 NH2 A:ARG254 3.5 32.3 1.0 CB A:HIS201 3.6 17.6 1.0 CO A:CO800 3.6 13.4 1.0 NE2 A:HIS201 4.1 23.2 1.0 CE1 A:HIS55 4.1 10.9 1.0 ND1 A:HIS230 4.1 19.2 1.0 CG A:HIS230 4.2 18.5 1.0 CD2 A:HIS201 4.2 21.8 1.0 NE2 A:HIS55 4.2 12.9 1.0 OD2 A:ASP301 4.2 15.7 1.0 NZ A:KCX169 4.2 14.9 1.0 NE1 A:TRP131 4.2 17.3 1.0 CA A:HIS201 4.4 17.5 1.0 CZ A:ARG254 4.6 31.5 1.0 CE A:KCX169 4.7 14.4 1.0 CD1 A:TRP131 4.8 17.2 1.0 CG A:ASP301 4.9 13.3 1.0 OD1 A:ASP301 4.9 11.1 1.0

C.J.Jackson, J.-L.Foo, N.Tokuriki, L.Afriat, P.D.Carr, H.-K.Kim, G.Schenk, D.S.Tawfik, D.L.Ollis. Conformational Sampling, Catalysis, and Evolution of the Bacterial Phosphotriesterase Proc.Natl.Acad.Sci.Usa 2009.
ISSN: ESSN 1091-6490
PubMed: 19966226
DOI: 10.1073/PNAS.0907548106