Cobalt in PDB 3htw: Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound

The structure of Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound, PDB code: 3htw was solved by R.Hawwa, S.Larsen, K.Ratia, A.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	61.292, 61.292, 206.011, 90.00, 90.00, 120.00
R / Rfree (%)	21.2 / 26

The structure of Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound also contains other interesting chemical elements:

Magnesium	(Mg)	7 atoms
Arsenic	(As)	1 atom

The binding sites of Cobalt atom in the Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound (pdb code 3htw). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound, PDB code: 3htw:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Co424 b:30.8 occ:1.00 O1 A:CAC1 2.0 51.5 1.0 NE2 A:HIS123 2.1 26.1 1.0 OQ2 A:KCX243 2.1 29.2 1.0 OD1 A:ASP364 2.2 30.4 1.0 NE2 A:HIS121 2.2 29.1 1.0 CX A:KCX243 2.9 29.4 1.0 CD2 A:HIS123 3.1 25.1 1.0 CE1 A:HIS123 3.1 27.1 1.0 CG A:ASP364 3.1 25.3 1.0 OQ1 A:KCX243 3.2 25.4 1.0 CD2 A:HIS121 3.2 27.7 1.0 CE1 A:HIS121 3.2 29.1 1.0 AS A:CAC1 3.4 48.2 1.0 OD2 A:ASP364 3.4 29.0 1.0 CO A:CO2 3.6 30.8 1.0 C1 A:CAC1 4.0 49.0 1.0 NZ A:KCX243 4.0 27.8 1.0 ND1 A:HIS123 4.2 29.8 1.0 CG A:HIS123 4.2 28.3 1.0 C2 A:CAC1 4.2 48.5 1.0 CE1 A:HIS304 4.3 24.9 1.0 ND1 A:HIS121 4.3 27.0 1.0 CG A:HIS121 4.3 28.0 1.0 NE2 A:HIS304 4.4 26.0 1.0 CB A:ASP364 4.4 23.9 1.0 O2 A:CAC1 4.6 48.4 1.0 CB A:ALA167 4.7 25.2 1.0 CA A:ASP364 4.8 25.6 1.0

Cobalt binding site 2 out of 2 in the Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Organophosphorus Hydrolase From Deinococcus Radiodurans with Cacodylate Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Co2 b:30.8 occ:1.00 OQ1 A:KCX243 1.9 25.4 1.0 C2 A:CAC1 2.2 48.5 1.0 ND1 A:HIS276 2.2 30.0 1.0 NE2 A:HIS304 2.2 26.0 1.0 CX A:KCX243 3.1 29.4 1.0 CD2 A:HIS304 3.1 26.3 1.0 CG A:HIS276 3.2 28.7 1.0 CE1 A:HIS276 3.2 27.1 1.0 CE1 A:HIS304 3.2 24.9 1.0 O1 A:CAC1 3.3 51.5 1.0 AS A:CAC1 3.3 48.2 1.0 NH2 A:ARG328 3.3 42.7 1.0 CB A:HIS276 3.4 26.8 1.0 OQ2 A:KCX243 3.5 29.2 1.0 CO A:CO424 3.6 30.8 1.0 CE1 A:TYR197 4.1 34.2 1.0 NZ A:KCX243 4.2 27.8 1.0 CZ A:ARG328 4.2 45.1 1.0 OH A:TYR197 4.2 36.9 1.0 NE2 A:HIS276 4.3 29.5 1.0 CG A:HIS304 4.3 27.6 1.0 ND1 A:HIS304 4.3 26.5 1.0 CD2 A:HIS276 4.3 27.3 1.0 C1 A:CAC1 4.3 49.0 1.0 OD2 A:ASP364 4.3 29.0 1.0 CA A:HIS276 4.3 27.4 1.0 CE1 A:HIS121 4.3 29.1 1.0 NE2 A:HIS121 4.4 29.1 1.0 NE A:ARG328 4.6 42.2 1.0 CE A:KCX243 4.6 28.1 1.0 O2 A:CAC1 4.7 48.4 1.0 CZ A:TYR197 4.7 36.4 1.0 OD1 A:ASP364 4.9 30.4 1.0

R.Hawwa, S.D.Larsen, K.Ratia, A.D.Mesecar. Structure-Based and Random Mutagenesis Approaches Increase the Organophosphate-Degrading Activity of A Phosphotriesterase Homologue From Deinococcus Radiodurans. J.Mol.Biol. V. 393 36 2009.
ISSN: ISSN 0022-2836
PubMed: 19631223
DOI: 10.1016/J.JMB.2009.06.083