Cobalt in PDB 4zsu: Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG

All present enzymatic activity of Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG:
3.1.8.1;

The structure of Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG, PDB code: 4zsu was solved by M.F.Mabanglo, F.M.Raushel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.57 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.485, 80.634, 78.839, 90.00, 106.94, 90.00
R / Rfree (%)	13.5 / 18.4

The binding sites of Cobalt atom in the Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG (pdb code 4zsu). 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 Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG, PDB code: 4zsu:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG


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 Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG within 5.0Å range: probe atom residue distance (Å) B Occ A:Co401 b:31.0 occ:1.00 ND1 A:HIS201 1.8 25.4 1.0 OQ1 A:KCX169 2.0 25.7 1.0 NE2 A:HIS230 2.1 23.3 1.0 O A:HOH579 2.2 26.0 1.0 CE1 A:HIS201 2.5 26.8 1.0 CG A:HIS201 3.0 25.2 1.0 CE1 A:HIS230 3.0 22.0 1.0 CX A:KCX169 3.0 26.7 1.0 CD2 A:HIS230 3.2 19.7 1.0 OQ2 A:KCX169 3.2 29.0 1.0 CO A:CO402 3.6 28.6 1.0 CB A:HIS201 3.6 24.0 1.0 NE2 A:HIS201 3.7 27.4 1.0 NE1 A:TRP131 3.8 26.3 1.0 CD2 A:HIS201 3.9 26.1 1.0 ND1 A:HIS230 4.2 19.8 1.0 NE2 A:HIS55 4.2 24.2 1.0 CE1 A:HIS55 4.2 19.8 1.0 NZ A:KCX169 4.2 25.5 1.0 CG A:HIS230 4.3 20.6 1.0 OD2 A:ASP301 4.4 25.3 1.0 CA A:HIS201 4.4 18.9 1.0 CE2 A:TRP131 4.6 28.0 1.0 CD1 A:TRP131 4.8 27.3 1.0 CE A:KCX169 4.8 24.2 1.0 CZ2 A:TRP131 4.8 29.8 1.0

Cobalt binding site 2 out of 4 in the Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG


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 Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG within 5.0Å range: probe atom residue distance (Å) B Occ A:Co402 b:28.6 occ:1.00 NE2 A:HIS55 2.1 24.2 1.0 NE2 A:HIS57 2.1 26.1 1.0 O A:HOH579 2.2 26.0 1.0 OD1 A:ASP301 2.4 30.9 1.0 OQ2 A:KCX169 2.4 29.0 1.0 CE1 A:HIS57 3.0 24.9 1.0 CD2 A:HIS55 3.0 23.8 1.0 CG A:ASP301 3.1 27.4 1.0 CE1 A:HIS55 3.1 19.8 1.0 CX A:KCX169 3.2 26.7 1.0 CD2 A:HIS57 3.2 25.5 1.0 OD2 A:ASP301 3.2 25.3 1.0 OQ1 A:KCX169 3.5 25.7 1.0 CO A:CO401 3.6 31.0 1.0 CG2 A:VAL101 4.0 18.8 1.0 ND1 A:HIS57 4.1 22.3 1.0 CG A:HIS55 4.1 20.5 1.0 CE1 A:HIS230 4.1 22.0 1.0 ND1 A:HIS55 4.2 18.9 1.0 NZ A:KCX169 4.2 25.5 1.0 CG A:HIS57 4.3 23.6 1.0 NE2 A:HIS230 4.4 23.3 1.0 CB A:ASP301 4.5 27.8 1.0 O A:HOH607 4.6 40.2 1.0 O A:HOH652 4.7 48.3 1.0 CA A:ASP301 5.0 25.5 1.0

Cobalt binding site 3 out of 4 in the Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG


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 Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG within 5.0Å range: probe atom residue distance (Å) B Occ B:Co401 b:32.2 occ:1.00 OQ1 B:KCX169 1.8 24.7 1.0 NE2 B:HIS230 2.1 21.4 1.0 O B:HOH513 2.2 38.4 1.0 ND1 B:HIS201 2.2 27.0 1.0 CX B:KCX169 2.8 25.6 1.0 CD2 B:HIS230 3.1 19.6 1.0 OQ2 B:KCX169 3.1 31.9 1.0 CE1 B:HIS230 3.2 18.9 1.0 CE1 B:HIS201 3.2 27.7 1.0 CG B:HIS201 3.3 24.4 1.0 CB B:HIS201 3.6 20.9 1.0 CO B:CO402 3.7 30.7 1.0 NE1 B:TRP131 4.0 25.9 1.0 NZ B:KCX169 4.0 25.3 1.0 CG B:HIS230 4.2 23.1 1.0 ND1 B:HIS230 4.2 20.0 1.0 CE1 B:HIS55 4.3 23.9 1.0 NE2 B:HIS55 4.3 23.6 1.0 NE2 B:HIS201 4.3 28.1 1.0 CD2 B:HIS201 4.4 24.2 1.0 CA B:HIS201 4.4 21.5 1.0 OD2 B:ASP301 4.5 26.2 1.0 CE B:KCX169 4.6 23.3 1.0 CD1 B:TRP131 4.9 26.3 1.0 CE2 B:TRP131 4.9 27.6 1.0

Cobalt binding site 4 out of 4 in the Crystal Structure of Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG


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 Brevundimonas Diminuta Phosphotriesterase Mutant L7EP-3AG within 5.0Å range: probe atom residue distance (Å) B Occ B:Co402 b:30.7 occ:1.00 OQ2 B:KCX169 1.9 31.9 1.0 NE2 B:HIS57 2.0 20.6 1.0 O B:HOH513 2.1 38.4 1.0 NE2 B:HIS55 2.1 23.6 1.0 OD1 B:ASP301 2.3 31.3 1.0 CE1 B:HIS57 2.9 21.2 1.0 CX B:KCX169 3.0 25.6 1.0 CD2 B:HIS55 3.0 18.7 1.0 CD2 B:HIS57 3.1 21.1 1.0 CE1 B:HIS55 3.1 23.9 1.0 CG B:ASP301 3.2 26.6 1.0 OD2 B:ASP301 3.4 26.2 1.0 OQ1 B:KCX169 3.5 24.7 1.0 CO B:CO401 3.7 32.2 1.0 O B:HOH662 3.9 52.4 1.0 NZ B:KCX169 3.9 25.3 1.0 ND1 B:HIS57 4.1 21.4 1.0 CG2 B:VAL101 4.1 19.6 1.0 CG B:HIS55 4.2 18.8 1.0 CE1 B:HIS230 4.2 18.9 1.0 CG B:HIS57 4.2 20.9 1.0 ND1 B:HIS55 4.2 18.8 1.0 NE2 B:HIS230 4.4 21.4 1.0 CB B:ASP301 4.5 19.0 1.0 CA B:ASP301 4.9 19.9 1.0 O B:HOH672 5.0 30.5 1.0

A.N.Bigley, M.F.Mabanglo, S.P.Harvey, F.M.Raushel. Variants of Phosphotriesterase For the Enhanced Detoxification of the Chemical Warfare Agent Vr. Biochemistry V. 54 5502 2015.
ISSN: ISSN 0006-2960
PubMed: 26274608
DOI: 10.1021/ACS.BIOCHEM.5B00629