Cobalt in PDB 3upm: Crystal Structure of Pte Mutant H254Q/H257F/K185R/I274N

All present enzymatic activity of Crystal Structure of Pte Mutant H254Q/H257F/K185R/I274N:
3.1.8.1;

The structure of Crystal Structure of Pte Mutant H254Q/H257F/K185R/I274N, PDB code: 3upm 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 / 1.95
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.563, 85.387, 88.265, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.2

The binding sites of Cobalt atom in the Crystal Structure of Pte Mutant H254Q/H257F/K185R/I274N (pdb code 3upm). 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 H254Q/H257F/K185R/I274N, PDB code: 3upm:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Crystal Structure of Pte Mutant H254Q/H257F/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 H254Q/H257F/K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co801 b:29.8 occ:1.00 O A:HOH1002 2.0 30.1 1.0 O A:HOH1003 2.1 25.4 1.0 NE2 A:HIS230 2.1 26.7 1.0 ND1 A:HIS201 2.1 27.7 1.0 OQ2 A:KCX169 2.2 26.1 1.0 O A:HOH1001 2.3 25.6 1.0 CE1 A:HIS201 2.9 32.3 1.0 CD2 A:HIS230 3.0 24.8 1.0 CE1 A:HIS230 3.2 24.8 1.0 CX A:KCX169 3.2 31.9 1.0 CG A:HIS201 3.2 29.3 1.0 OQ1 A:KCX169 3.5 30.9 1.0 CB A:HIS201 3.7 26.1 1.0 CO A:CO802 3.7 29.3 1.0 O A:HOH1427 3.9 80.3 1.0 NE2 A:HIS201 4.1 31.6 1.0 CG A:HIS230 4.2 24.5 1.0 OD2 A:ASP301 4.2 29.2 1.0 ND1 A:HIS230 4.2 25.7 1.0 NE2 A:HIS55 4.2 28.9 1.0 NE1 A:TRP131 4.3 26.9 1.0 CD2 A:HIS201 4.3 29.9 1.0 O A:HOH1029 4.4 34.8 1.0 NZ A:KCX169 4.4 27.6 1.0 CE1 A:HIS55 4.5 27.3 1.0 O A:HOH1429 4.5 46.5 1.0 CA A:HIS201 4.5 25.5 1.0 O A:HOH1166 4.7 44.7 1.0 NE2 A:GLN254 4.8 31.8 1.0 CE A:KCX169 4.9 25.2 1.0 CG A:ASP301 5.0 27.9 1.0

Cobalt binding site 2 out of 4 in the Crystal Structure of Pte Mutant H254Q/H257F/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 H254Q/H257F/K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co802 b:29.3 occ:1.00 NE2 A:HIS57 2.0 26.8 1.0 O A:HOH1003 2.1 25.4 1.0 OD1 A:ASP301 2.2 29.3 1.0 NE2 A:HIS55 2.3 28.9 1.0 OQ1 A:KCX169 2.3 30.9 1.0 CD2 A:HIS55 3.0 27.9 1.0 CE1 A:HIS57 3.0 28.1 1.0 CD2 A:HIS57 3.0 28.0 1.0 CG A:ASP301 3.1 27.9 1.0 CX A:KCX169 3.1 31.9 1.0 OD2 A:ASP301 3.3 29.2 1.0 CE1 A:HIS55 3.4 27.3 1.0 O A:HOH1427 3.5 80.3 1.0 OQ2 A:KCX169 3.5 26.1 1.0 CO A:CO801 3.7 29.8 1.0 O A:HOH1029 3.8 34.8 1.0 NZ A:KCX169 4.1 27.6 1.0 CG2 A:VAL101 4.1 24.4 1.0 ND1 A:HIS57 4.1 28.8 1.0 O A:HOH1002 4.2 30.1 1.0 CG A:HIS57 4.2 26.9 1.0 CE1 A:HIS230 4.2 24.8 1.0 CG A:HIS55 4.2 26.7 1.0 O A:HOH1030 4.3 61.9 1.0 NE2 A:HIS230 4.3 26.7 1.0 ND1 A:HIS55 4.4 27.4 1.0 CB A:ASP301 4.4 26.8 1.0 O A:HOH1031 4.6 40.0 1.0 CA A:ASP301 4.9 26.4 1.0 O A:HOH1001 4.9 25.6 1.0

Cobalt binding site 3 out of 4 in the Crystal Structure of Pte Mutant H254Q/H257F/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 H254Q/H257F/K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ B:Co803 b:39.6 occ:1.00 NE2 B:HIS57 2.0 33.4 1.0 O B:HOH1004 2.3 31.5 1.0 OD1 B:ASP301 2.3 36.2 1.0 OQ2 B:KCX169 2.4 41.4 1.0 NE2 B:HIS55 2.5 36.9 1.0 CD2 B:HIS57 2.9 29.8 1.0 CE1 B:HIS57 3.1 30.9 1.0 CX B:KCX169 3.1 41.8 1.0 CD2 B:HIS55 3.1 35.2 1.0 CG B:ASP301 3.2 38.8 1.0 OQ1 B:KCX169 3.5 43.6 1.0 OD2 B:ASP301 3.5 42.3 1.0 CE1 B:HIS55 3.6 36.1 1.0 CO B:CO804 3.6 47.0 1.0 O B:HOH1428 4.0 61.0 1.0 NZ B:KCX169 4.1 38.3 1.0 CG B:HIS57 4.1 30.5 1.0 ND1 B:HIS57 4.1 30.8 1.0 O B:HOH1005 4.2 53.7 1.0 CG2 B:VAL101 4.2 29.1 1.0 CG B:HIS55 4.4 34.0 1.0 CE1 B:HIS230 4.4 47.6 1.0 NE2 B:HIS230 4.5 47.1 1.0 CB B:ASP301 4.5 38.3 1.0 ND1 B:HIS55 4.6 35.3 1.0 CA B:ASP301 4.9 36.8 1.0 O B:HOH1408 5.0 51.2 1.0

Cobalt binding site 4 out of 4 in the Crystal Structure of Pte Mutant H254Q/H257F/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 H254Q/H257F/K185R/I274N within 5.0Å range: probe atom residue distance (Å) B Occ B:Co804 b:47.0 occ:1.00 ND1 B:HIS201 1.9 44.4 1.0 OQ1 B:KCX169 2.1 43.6 1.0 O B:HOH1004 2.2 31.5 1.0 NE2 B:HIS230 2.4 47.1 1.0 O B:HOH1005 2.4 53.7 1.0 CE1 B:HIS201 2.6 45.8 1.0 CX B:KCX169 3.1 41.8 1.0 CG B:HIS201 3.1 44.4 1.0 CE1 B:HIS230 3.3 47.6 1.0 CD2 B:HIS230 3.3 48.2 1.0 OQ2 B:KCX169 3.3 41.4 1.0 CO B:CO803 3.6 39.6 1.0 CB B:HIS201 3.8 41.3 1.0 NE2 B:HIS201 3.8 47.0 1.0 CD2 B:HIS201 4.0 44.9 1.0 NE1 B:TRP131 4.1 41.3 1.0 NE2 B:HIS55 4.2 36.9 1.0 OD2 B:ASP301 4.2 42.3 1.0 NZ B:KCX169 4.3 38.3 1.0 ND1 B:HIS230 4.3 46.7 1.0 CG B:HIS230 4.4 47.5 1.0 CE1 B:HIS55 4.6 36.1 1.0 O B:HOH1428 4.7 61.0 1.0 CA B:HIS201 4.7 39.6 1.0 CE B:KCX169 4.8 36.0 1.0 CD1 B:TRP131 4.9 39.7 1.0 OD1 B:ASP301 4.9 36.2 1.0 NE2 B:GLN254 4.9 45.2 1.0 CG B:ASP301 5.0 38.8 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