Cobalt in PDB 3ur2: Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V

All present enzymatic activity of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V:
3.1.8.1;

The structure of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V, PDB code: 3ur2 was solved by P.Tsai, N.G.Fox, Y.Li, D.P.Barondeau, F.M.Raushel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.061, 85.243, 87.667, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 24.6

The binding sites of Cobalt atom in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V (pdb code 3ur2). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V, PDB code: 3ur2:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V within 5.0Å range: probe atom residue distance (Å) B Occ A:Co801 b:27.1 occ:1.00 NE2 A:HIS230 2.0 19.7 1.0 O A:HOH1190 2.0 28.9 1.0 O A:HOH1244 2.1 27.4 1.0 ND1 A:HIS201 2.1 24.8 1.0 OQ2 A:KCX169 2.2 21.4 1.0 O A:HOH1189 2.5 30.8 1.0 CD2 A:HIS230 2.9 20.2 1.0 CE1 A:HIS201 3.0 26.2 1.0 CE1 A:HIS230 3.1 20.8 1.0 CG A:HIS201 3.2 25.8 1.0 CX A:KCX169 3.2 24.8 1.0 OQ1 A:KCX169 3.6 24.6 1.0 CB A:HIS201 3.6 24.8 1.0 CO A:CO802 3.8 23.7 1.0 O A:HOH1151 3.8 46.3 1.0 NE1 A:TRP131 4.0 22.2 1.0 CG A:HIS230 4.1 19.0 1.0 ND1 A:HIS230 4.1 20.7 1.0 NE2 A:HIS201 4.2 24.0 1.0 OD2 A:ASP301 4.2 23.6 1.0 CD2 A:HIS201 4.3 25.1 1.0 O A:HOH1350 4.3 50.9 1.0 NE2 A:HIS55 4.3 21.0 1.0 NZ A:KCX169 4.4 23.4 1.0 O A:HOH1349 4.4 45.0 1.0 CA A:HIS201 4.5 25.3 1.0 CE1 A:HIS55 4.5 18.7 1.0 CD1 A:TRP131 4.8 22.1 1.0 CE A:KCX169 4.8 21.0 1.0

Cobalt binding site 2 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V within 5.0Å range: probe atom residue distance (Å) B Occ A:Co802 b:23.7 occ:1.00 NE2 A:HIS57 2.0 22.8 1.0 O A:HOH1244 2.0 27.4 1.0 NE2 A:HIS55 2.3 21.0 1.0 OD1 A:ASP301 2.3 23.4 1.0 OQ1 A:KCX169 2.3 24.6 1.0 CE1 A:HIS57 2.9 24.4 1.0 CD2 A:HIS55 3.0 20.4 1.0 CD2 A:HIS57 3.1 23.6 1.0 CG A:ASP301 3.1 22.7 1.0 CX A:KCX169 3.1 24.8 1.0 O A:HOH1350 3.2 50.9 1.0 OD2 A:ASP301 3.3 23.6 1.0 CE1 A:HIS55 3.4 18.7 1.0 OQ2 A:KCX169 3.5 21.4 1.0 O A:HOH1349 3.7 45.0 1.0 CO A:CO801 3.8 27.1 1.0 ND1 A:HIS57 4.1 21.0 1.0 NZ A:KCX169 4.1 23.4 1.0 CG2 A:VAL101 4.2 18.0 1.0 CG A:HIS57 4.2 23.0 1.0 CE1 A:HIS230 4.2 20.8 1.0 CG A:HIS55 4.2 19.7 1.0 O A:HOH1190 4.3 28.9 1.0 NE2 A:HIS230 4.4 19.7 1.0 ND1 A:HIS55 4.4 21.4 1.0 CB A:ASP301 4.4 23.3 1.0 CA A:ASP301 4.9 22.0 1.0 O A:HOH1189 4.9 30.8 1.0 O A:HOH1255 4.9 41.9 1.0

Cobalt binding site 3 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V within 5.0Å range: probe atom residue distance (Å) B Occ B:Co803 b:39.4 occ:1.00 NE2 B:HIS57 2.0 37.3 1.0 OQ2 B:KCX169 2.2 37.1 1.0 OD1 B:ASP301 2.2 36.6 1.0 NE2 B:HIS55 2.4 37.4 1.0 O B:HOH1245 2.5 40.3 1.0 CE1 B:HIS57 3.0 36.0 1.0 CD2 B:HIS57 3.0 34.8 1.0 CD2 B:HIS55 3.0 37.0 1.0 CX B:KCX169 3.0 38.9 1.0 CG B:ASP301 3.1 36.2 1.0 OD2 B:ASP301 3.3 36.3 1.0 OQ1 B:KCX169 3.4 41.7 1.0 CE1 B:HIS55 3.6 36.1 1.0 O B:HOH1375 3.7 68.4 1.0 CO B:CO804 3.9 49.0 1.0 NZ B:KCX169 4.1 40.4 1.0 ND1 B:HIS57 4.1 35.3 1.0 CG B:HIS57 4.1 35.3 1.0 CG2 B:VAL101 4.1 32.6 1.0 CG B:HIS55 4.3 38.0 1.0 O B:HOH1300 4.4 63.7 1.0 CB B:ASP301 4.4 37.7 1.0 CE1 B:HIS230 4.4 49.5 1.0 ND1 B:HIS55 4.5 37.2 1.0 NE2 B:HIS230 4.7 50.7 1.0 CA B:ASP301 4.9 39.4 1.0

Cobalt binding site 4 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V within 5.0Å range: probe atom residue distance (Å) B Occ B:Co804 b:49.0 occ:1.00 ND1 B:HIS201 1.7 48.3 1.0 OQ1 B:KCX169 2.1 41.7 1.0 O B:HOH1245 2.1 40.3 1.0 NE2 B:HIS230 2.3 50.7 1.0 CE1 B:HIS201 2.4 48.6 1.0 CE1 B:HIS230 2.9 49.5 1.0 CG B:HIS201 3.0 47.6 1.0 CX B:KCX169 3.2 38.9 1.0 CD2 B:HIS230 3.4 50.0 1.0 OQ2 B:KCX169 3.6 37.1 1.0 NE2 B:HIS201 3.6 47.6 1.0 CB B:HIS201 3.6 46.5 1.0 CO B:CO803 3.9 39.4 1.0 CD2 B:HIS201 3.9 47.6 1.0 NE1 B:TRP131 3.9 42.8 1.0 ND1 B:HIS230 3.9 51.0 1.0 CG B:HIS230 4.2 49.6 1.0 NE2 B:HIS55 4.3 37.4 1.0 NZ B:KCX169 4.3 40.4 1.0 OD2 B:ASP301 4.3 36.3 1.0 CA B:HIS201 4.5 46.1 1.0 CE1 B:HIS55 4.6 36.1 1.0 CE B:KCX169 4.7 39.2 1.0 CD1 B:TRP131 4.7 42.4 1.0 CE2 B:TRP131 4.9 42.3 1.0

P.C.Tsai, N.Fox, A.N.Bigley, S.P.Harvey, D.P.Barondeau, F.M.Raushel. Enzymes For the Homeland Defense: Optimizing Phosphotriesterase For the Hydrolysis of Organophosphate Nerve Agents. Biochemistry V. 51 6463 2012.
ISSN: ISSN 0006-2960
PubMed: 22809162
DOI: 10.1021/BI300811T