Cobalt in PDB 3ur5: Crystal Structure of Pte Mutant K185R/I274N

All present enzymatic activity of Crystal Structure of Pte Mutant K185R/I274N:
3.1.8.1;

The structure of Crystal Structure of Pte Mutant K185R/I274N, PDB code: 3ur5 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 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.483, 85.985, 88.006, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 22.8

The binding sites of Cobalt atom in the Crystal Structure of Pte Mutant K185R/I274N (pdb code 3ur5). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 5 binding sites of Cobalt where determined in the Crystal Structure of Pte Mutant K185R/I274N, PDB code: 3ur5:
Jump to Cobalt binding site number: 1; 2; 3; 4; 5;

Cobalt binding site 1 out of 5 in the Crystal Structure of Pte Mutant K185R/I274N


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 K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co801 b:20.8 occ:1.00 O A:HOH1607 2.0 43.1 1.0 O2 A:DPF902 2.0 40.2 1.0 ND1 A:HIS201 2.1 20.4 1.0 NE2 A:HIS230 2.1 20.1 1.0 OQ2 A:KCX169 2.1 20.5 1.0 O A:HOH1272 2.5 31.9 1.0 CE1 A:HIS201 2.9 20.6 1.0 P1 A:DPF902 3.0 46.2 1.0 CD2 A:HIS230 3.0 21.7 1.0 CX A:KCX169 3.1 19.9 1.0 CE1 A:HIS230 3.1 21.6 1.0 O4 A:DPF902 3.2 45.9 1.0 CG A:HIS201 3.2 18.7 1.0 OQ1 A:KCX169 3.4 19.7 1.0 CB A:HIS201 3.6 19.4 1.0 CO A:CO802 3.7 20.0 1.0 O1 A:DPF902 3.8 44.1 1.0 NE1 A:TRP131 4.0 18.7 1.0 NE2 A:HIS201 4.1 20.7 1.0 NE2 A:HIS55 4.2 22.8 1.0 ND1 A:HIS230 4.2 21.4 1.0 CG A:HIS230 4.2 20.4 1.0 CD2 A:HIS201 4.2 19.2 1.0 NZ A:KCX169 4.3 20.6 1.0 O3 A:DPF902 4.3 46.1 1.0 OD2 A:ASP301 4.3 22.9 1.0 CA A:HIS201 4.4 20.7 1.0 CE1 A:HIS55 4.4 24.2 1.0 O A:HOH1212 4.4 29.6 1.0 O A:HOH1315 4.7 41.5 1.0 CE A:KCX169 4.7 19.6 1.0 CD1 A:TRP131 4.8 18.5 1.0 C2 A:DPF902 4.8 44.8 1.0 NE2 A:HIS254 5.0 32.6 1.0

Cobalt binding site 2 out of 5 in the Crystal Structure of Pte Mutant K185R/I274N


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 K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co802 b:20.0 occ:1.00 O A:HOH1607 1.8 43.1 1.0 NE2 A:HIS57 2.0 18.0 1.0 O4 A:DPF902 2.1 45.9 1.0 OQ1 A:KCX169 2.1 19.7 1.0 OD1 A:ASP301 2.2 21.0 1.0 NE2 A:HIS55 2.3 22.8 1.0 CX A:KCX169 3.0 19.9 1.0 CE1 A:HIS57 3.0 17.7 1.0 CD2 A:HIS57 3.0 20.2 1.0 CD2 A:HIS55 3.0 24.4 1.0 CG A:ASP301 3.1 21.8 1.0 OD2 A:ASP301 3.4 22.9 1.0 CE1 A:HIS55 3.4 24.2 1.0 OQ2 A:KCX169 3.4 20.5 1.0 P1 A:DPF902 3.4 46.2 1.0 CO A:CO801 3.7 20.8 1.0 NZ A:KCX169 4.0 20.6 1.0 O2 A:DPF902 4.0 40.2 1.0 CG2 A:VAL101 4.1 19.4 1.0 ND1 A:HIS57 4.1 18.6 1.0 CG A:HIS57 4.2 19.0 1.0 CE1 A:HIS230 4.2 21.6 1.0 C1 A:DPF902 4.2 45.9 1.0 CG A:HIS55 4.3 22.9 1.0 O3 A:DPF902 4.3 46.1 1.0 NE2 A:HIS230 4.4 20.1 1.0 ND1 A:HIS55 4.4 23.1 1.0 CB A:ASP301 4.4 21.2 1.0 O1 A:DPF902 4.5 44.1 1.0 C2 A:DPF902 4.7 44.8 1.0 O A:HOH1272 4.8 31.9 1.0 CA A:ASP301 4.9 22.2 1.0

Cobalt binding site 3 out of 5 in the Crystal Structure of Pte Mutant K185R/I274N


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 K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ B:Co803 b:14.8 occ:1.00 O2 B:DPF901 2.0 21.6 1.0 NE2 B:HIS57 2.0 14.8 1.0 OQ2 B:KCX169 2.2 13.4 1.0 NE2 B:HIS55 2.2 16.8 1.0 OD1 B:ASP301 2.2 13.4 1.0 CE1 B:HIS57 3.0 14.3 1.0 CD2 B:HIS55 3.0 15.8 1.0 CX B:KCX169 3.0 16.4 1.0 CD2 B:HIS57 3.1 12.9 1.0 P1 B:DPF901 3.1 31.9 1.0 CG B:ASP301 3.1 14.4 1.0 O3 B:DPF901 3.1 34.1 1.0 CE1 B:HIS55 3.3 14.9 1.0 OD2 B:ASP301 3.4 17.6 1.0 OQ1 B:KCX169 3.5 16.5 1.0 CO B:CO804 3.7 17.5 1.0 NZ B:KCX169 4.0 15.8 1.0 O4 B:DPF901 4.1 25.2 1.0 CG2 B:VAL101 4.1 14.6 1.0 ND1 B:HIS57 4.1 14.2 1.0 CG B:HIS57 4.2 12.5 1.0 CE1 B:HIS230 4.2 15.6 1.0 O1 B:DPF901 4.2 31.9 1.0 CG B:HIS55 4.2 15.1 1.0 ND1 B:HIS55 4.3 14.2 1.0 CB B:ASP301 4.4 15.7 1.0 NE2 B:HIS230 4.4 15.2 1.0 C1 B:DPF901 4.5 37.7 1.0 O B:HOH1464 4.8 48.9 1.0 CA B:ASP301 4.9 15.8 1.0

Cobalt binding site 4 out of 5 in the Crystal Structure of Pte Mutant K185R/I274N


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 K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ B:Co804 b:17.5 occ:1.00 NE2 B:HIS230 2.0 15.2 1.0 ND1 B:HIS201 2.1 18.5 1.0 OQ1 B:KCX169 2.1 16.5 1.0 O4 B:DPF901 2.1 25.2 1.0 O2 B:DPF901 2.4 21.6 1.0 P1 B:DPF901 2.6 31.9 1.0 CE1 B:HIS201 2.9 17.8 1.0 CE1 B:HIS230 3.0 15.6 1.0 CD2 B:HIS230 3.0 14.8 1.0 CX B:KCX169 3.1 16.4 1.0 CG B:HIS201 3.2 17.2 1.0 C3 B:DPF901 3.2 35.4 1.0 OQ2 B:KCX169 3.4 13.4 1.0 CB B:HIS201 3.6 15.3 1.0 O1 B:DPF901 3.7 31.9 1.0 CO B:CO803 3.7 14.8 1.0 C2 B:DPF901 3.9 35.8 1.0 O3 B:DPF901 3.9 34.1 1.0 NE1 B:TRP131 4.0 19.2 1.0 NE2 B:HIS201 4.1 22.0 1.0 ND1 B:HIS230 4.1 16.8 1.0 CG B:HIS230 4.2 15.6 1.0 NE2 B:HIS55 4.2 16.8 1.0 CD2 B:HIS201 4.2 19.0 1.0 NZ B:KCX169 4.2 15.8 1.0 CE1 B:HIS55 4.3 14.9 1.0 OD2 B:ASP301 4.4 17.6 1.0 CA B:HIS201 4.4 15.2 1.0 CD1 B:TRP131 4.7 18.7 1.0 CE B:KCX169 4.7 17.2 1.0 O B:HOH1445 5.0 48.8 1.0 C1 B:DPF901 5.0 37.7 1.0

Cobalt binding site 5 out of 5 in the Crystal Structure of Pte Mutant K185R/I274N


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 5 of Crystal Structure of Pte Mutant K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ B:Co805 b:50.4 occ:1.00 OD2 B:ASP233 2.0 30.0 1.0 CG B:ASP233 2.5 29.7 1.0 ND1 B:HIS254 2.5 27.6 1.0 OD1 B:ASP233 2.5 31.5 1.0 CE1 B:HIS254 2.7 28.2 1.0 O B:HOH1593 3.1 43.9 1.0 CG B:HIS254 3.8 25.6 1.0 CB B:ASP233 3.9 29.2 1.0 NE2 B:HIS254 4.0 28.6 1.0 O B:HOH1241 4.1 35.2 1.0 O B:HOH1508 4.3 35.5 1.0 O B:LEU271 4.4 54.8 1.0 O B:HOH1592 4.4 40.6 1.0 NH2 B:ARG280 4.5 36.8 1.0 CD2 B:HIS254 4.5 29.1 1.0 CB B:HIS254 4.6 27.6 1.0 NH1 B:ARG280 4.9 34.4 1.0 CA B:ASP233 5.0 27.5 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