Cobalt in PDB 3ura: Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T

All present enzymatic activity of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T:
3.1.8.1;

The structure of Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T, PDB code: 3ura 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 / 1.88
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.207, 85.521, 88.140, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 25.3

The binding sites of Cobalt atom in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T (pdb code 3ura). 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/S61T, PDB code: 3ura:
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/S61T


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/S61T within 5.0Å range: probe atom residue distance (Å) B Occ A:Co801 b:22.4 occ:1.00 O A:HOH1256 1.8 25.7 1.0 O A:HOH1310 2.0 23.5 1.0 NE2 A:HIS230 2.0 18.9 1.0 ND1 A:HIS201 2.1 24.7 1.0 OQ2 A:KCX169 2.2 20.8 1.0 O A:HOH1238 2.4 23.1 1.0 CE1 A:HIS201 2.9 26.1 1.0 CD2 A:HIS230 2.9 17.7 1.0 CE1 A:HIS230 3.1 18.4 1.0 CX A:KCX169 3.2 23.9 1.0 CG A:HIS201 3.2 21.8 1.0 O A:HOH1006 3.5 28.8 1.0 OQ1 A:KCX169 3.5 22.9 1.0 CB A:HIS201 3.7 22.1 1.0 CO A:CO802 3.7 21.3 1.0 NE1 A:TRP131 4.0 22.1 1.0 O A:HOH1093 4.0 32.9 1.0 NE2 A:HIS201 4.1 22.0 1.0 CG A:HIS230 4.1 15.8 1.0 ND1 A:HIS230 4.2 18.8 1.0 OD2 A:ASP301 4.2 21.9 1.0 CD2 A:HIS201 4.3 24.8 1.0 NE2 A:HIS55 4.3 20.5 1.0 NZ A:KCX169 4.3 17.7 1.0 CE1 A:HIS55 4.5 17.9 1.0 CA A:HIS201 4.6 21.1 1.0 O A:HOH1321 4.8 49.6 1.0 CD1 A:TRP131 4.8 21.9 1.0 CE A:KCX169 4.8 19.3 1.0

Cobalt binding site 2 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T


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/S61T within 5.0Å range: probe atom residue distance (Å) B Occ A:Co802 b:21.3 occ:1.00 O A:HOH1310 1.9 23.5 1.0 NE2 A:HIS57 2.0 18.8 1.0 OD1 A:ASP301 2.3 22.5 1.0 OQ1 A:KCX169 2.3 22.9 1.0 NE2 A:HIS55 2.3 20.5 1.0 CE1 A:HIS57 3.0 20.9 1.0 CD2 A:HIS55 3.1 19.6 1.0 CD2 A:HIS57 3.1 22.3 1.0 CG A:ASP301 3.1 21.4 1.0 CX A:KCX169 3.1 23.9 1.0 OD2 A:ASP301 3.3 21.9 1.0 CE1 A:HIS55 3.4 17.9 1.0 OQ2 A:KCX169 3.5 20.8 1.0 O A:HOH1006 3.6 28.8 1.0 O A:HOH1093 3.6 32.9 1.0 CO A:CO801 3.7 22.4 1.0 ND1 A:HIS57 4.1 19.1 1.0 CE1 A:HIS230 4.1 18.4 1.0 CG2 A:VAL101 4.2 18.5 1.0 NZ A:KCX169 4.2 17.7 1.0 O A:HOH1256 4.2 25.7 1.0 CG A:HIS57 4.2 20.3 1.0 CG A:HIS55 4.3 18.1 1.0 NE2 A:HIS230 4.3 18.9 1.0 O A:HOH1020 4.3 43.9 1.0 ND1 A:HIS55 4.4 19.4 1.0 CB A:ASP301 4.4 20.6 1.0 O A:HOH1238 4.8 23.1 1.0 CA A:ASP301 4.9 18.9 1.0

Cobalt binding site 3 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T


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/S61T within 5.0Å range: probe atom residue distance (Å) B Occ B:Co803 b:48.0 occ:1.00 OQ2 B:KCX169 2.0 47.5 1.0 NE2 B:HIS57 2.0 42.7 1.0 OD1 B:ASP301 2.3 52.2 1.0 NE2 B:HIS55 2.6 46.8 1.0 CD2 B:HIS57 2.9 41.7 1.0 O B:HOH1324 3.0 58.0 1.0 CX B:KCX169 3.0 48.8 1.0 CE1 B:HIS57 3.0 41.8 1.0 CD2 B:HIS55 3.2 46.5 1.0 CG B:ASP301 3.2 52.0 1.0 OD2 B:ASP301 3.4 51.8 1.0 OQ1 B:KCX169 3.5 51.8 1.0 CO B:CO804 3.7 57.9 1.0 CE1 B:HIS55 3.8 46.7 1.0 NZ B:KCX169 4.0 47.4 1.0 ND1 B:HIS57 4.1 41.0 1.0 CG B:HIS57 4.1 41.4 1.0 O B:HOH1325 4.3 47.7 1.0 CG2 B:VAL101 4.4 41.0 1.0 CE1 B:HIS230 4.5 62.8 1.0 CG B:HIS55 4.5 47.5 1.0 NE2 B:HIS230 4.5 61.3 1.0 CB B:ASP301 4.6 51.7 1.0 ND1 B:HIS55 4.7 46.9 1.0

Cobalt binding site 4 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T


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/S61T within 5.0Å range: probe atom residue distance (Å) B Occ B:Co804 b:57.9 occ:1.00 OQ1 B:KCX169 2.0 51.8 1.0 ND1 B:HIS201 2.3 56.7 1.0 NE2 B:HIS230 2.3 61.3 1.0 O B:HOH1325 2.4 47.7 1.0 CX B:KCX169 2.9 48.8 1.0 CE1 B:HIS201 3.0 57.4 1.0 CE1 B:HIS230 3.2 62.8 1.0 OQ2 B:KCX169 3.2 47.5 1.0 CD2 B:HIS230 3.3 61.4 1.0 CG B:HIS201 3.4 56.8 1.0 CO B:CO803 3.7 48.0 1.0 NE1 B:TRP131 3.9 45.9 1.0 CB B:HIS201 4.0 57.1 1.0 NZ B:KCX169 4.1 47.4 1.0 NE2 B:HIS201 4.2 57.1 1.0 O B:HOH1324 4.2 58.0 1.0 NE2 B:HIS55 4.3 46.8 1.0 ND1 B:HIS230 4.3 63.1 1.0 CG B:HIS230 4.4 62.5 1.0 CD2 B:HIS201 4.4 56.9 1.0 OD2 B:ASP301 4.5 51.8 1.0 CE B:KCX169 4.7 45.9 1.0 CE1 B:HIS55 4.7 46.7 1.0 CA B:HIS201 4.7 57.5 1.0 CD1 B:TRP131 4.8 44.7 1.0 CE2 B:TRP131 4.8 46.1 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