Magnesium in PDB 1i74: Streptococcus Mutans Inorganic Pyrophosphatase

All present enzymatic activity of Streptococcus Mutans Inorganic Pyrophosphatase:
3.6.1.1;

The structure of Streptococcus Mutans Inorganic Pyrophosphatase, PDB code: 1i74 was solved by M.C.Merckel, I.P.Fabrichniy, A.Goldman, R.Lahti, A.Salminen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.76 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.600, 95.300, 95.500, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 25.7

The structure of Streptococcus Mutans Inorganic Pyrophosphatase also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Magnesium atom in the Streptococcus Mutans Inorganic Pyrophosphatase (pdb code 1i74). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Streptococcus Mutans Inorganic Pyrophosphatase, PDB code: 1i74:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Streptococcus Mutans Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Streptococcus Mutans Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:26.5 occ:1.00 O4 A:SO4405 1.9 23.6 1.0 O A:HOH504 2.0 35.4 1.0 O3 A:SO4404 2.2 34.4 1.0 O A:HOH507 2.4 24.5 1.0 O A:HOH597 2.5 34.0 1.0 O A:HOH571 2.5 29.4 1.0 S A:SO4405 3.3 25.5 1.0 S A:SO4404 3.3 36.5 1.0 O A:HOH562 3.4 40.7 1.0 O A:HOH525 3.5 27.3 1.0 O2 A:SO4404 3.6 38.1 1.0 O2 A:SO4405 3.7 20.4 1.0 O4 A:SO4404 3.8 35.4 1.0 O1 A:SO4405 3.9 24.5 1.0 OD2 A:ASP12 4.0 17.7 1.0 NH2 A:ARG295 4.0 23.4 1.0 OD1 A:ASP149 4.2 22.9 1.0 O A:HOH506 4.2 34.2 1.0 OD2 A:ASP203 4.2 23.1 1.0 O3 A:SO4405 4.3 23.0 1.0 O A:HOH700 4.5 28.2 1.0 O1 A:SO4404 4.6 37.0 1.0 OD1 A:ASP203 4.7 21.9 1.0 O A:HOH406 4.7 19.3 1.0 NE2 A:GLN218 4.8 19.4 1.0 O A:HOH509 4.8 35.4 1.0 CG A:ASP149 4.8 23.3 1.0 CG A:ASP203 4.9 20.7 1.0 O A:HOH502 4.9 26.0 1.0 MN A:MN401 4.9 29.7 1.0 O A:HOH512 4.9 33.5 1.0 CZ A:ARG295 5.0 23.6 1.0

Magnesium binding site 2 out of 2 in the Streptococcus Mutans Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Streptococcus Mutans Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1403 b:70.8 occ:1.00 O4 B:SO41405 2.7 53.7 1.0 O B:ASP149 3.8 31.0 1.0 S B:SO41405 4.0 54.4 1.0 O2 B:SO41405 4.1 54.0 1.0 OD1 B:ASP149 4.1 31.9 1.0 O B:HOH586 4.2 34.4 1.0 CA B:ASP149 4.2 30.9 1.0 CG B:ASP149 4.5 32.9 1.0 C B:ASP149 4.5 29.9 1.0 O B:HOH595 4.7 36.8 1.0 O3 B:SO41405 4.7 52.0 1.0 O1 B:SO41404 4.7 61.9 1.0 CB B:ASP149 4.7 30.7 1.0 O B:HOH533 4.9 32.9 1.0

M.C.Merckel, I.P.Fabrichniy, A.Salminen, N.Kalkkinen, A.A.Baykov, R.Lahti, A.Goldman. Crystal Structure of Streptococcus Mutans Pyrophosphatase: A New Fold For An Old Mechanism. Structure V. 9 289 2001.
ISSN: ISSN 0969-2126
PubMed: 11525166
DOI: 10.1016/S0969-2126(01)00587-1