Magnesium in PDB 3ecn: Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx

All present enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx:
3.1.4.17;

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx, PDB code: 3ecn was solved by H.Wang, Z.Yan, S.Yang, J.Cai, H.Robinson, H.Ke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.325, 101.601, 76.573, 90.00, 119.90, 90.00
R / Rfree (%)	22.1 / 25.6

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx (pdb code 3ecn). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx, PDB code: 3ecn:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg2 b:37.9 occ:1.00 O A:HOH825 2.2 29.1 1.0 O A:HOH824 2.2 33.9 1.0 OD1 A:ASP597 2.3 33.6 1.0 O A:HOH823 2.4 35.4 1.0 O A:HOH822 2.4 34.9 1.0 O A:HOH820 2.4 29.8 1.0 CG A:ASP597 3.3 34.5 1.0 OD2 A:ASP597 3.7 37.2 1.0 OE2 A:GLU626 3.8 39.1 1.0 O A:HOH826 4.0 38.6 1.0 NE2 A:HIS629 4.0 30.7 1.0 O A:HOH842 4.1 42.3 1.0 OG1 A:THR668 4.1 28.5 1.0 O A:HIS596 4.1 33.0 1.0 ZN A:ZN1 4.2 40.7 1.0 CD2 A:HIS629 4.2 32.6 1.0 O A:HOH821 4.3 36.5 1.0 CD2 A:HIS596 4.4 33.5 1.0 CD2 A:HIS600 4.4 32.5 1.0 OD2 A:ASP726 4.6 31.6 1.0 CB A:ASP597 4.6 34.0 1.0 CB A:THR668 4.7 32.0 1.0 CD A:GLU626 4.7 39.9 1.0 CG A:GLU626 4.8 38.5 1.0 NE2 A:HIS600 4.8 34.1 1.0 CA A:ASP597 4.8 34.4 1.0 NE2 A:HIS556 4.9 32.1 1.0 NE2 A:HIS596 5.0 35.8 1.0 C A:HIS596 5.0 32.7 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of PDE8A Catalytic Domain in Complex with Ibmx within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2 b:38.9 occ:1.00 O B:HOH16 2.2 30.7 1.0 O B:HOH15 2.2 29.7 1.0 OD1 B:ASP597 2.3 33.1 1.0 O B:HOH14 2.4 38.0 1.0 O B:HOH13 2.4 38.2 1.0 O B:HOH11 2.4 29.7 1.0 CG B:ASP597 3.3 35.9 1.0 OD2 B:ASP597 3.6 36.2 1.0 OE2 B:GLU626 3.7 40.4 1.0 NE2 B:HIS629 3.9 32.7 1.0 OG1 B:THR668 4.0 29.7 1.0 O B:HIS596 4.1 34.1 1.0 O B:HOH17 4.1 42.8 1.0 CD2 B:HIS629 4.1 32.8 1.0 O B:HOH133 4.1 48.5 1.0 ZN B:ZN1 4.2 39.6 1.0 CD2 B:HIS596 4.3 32.2 1.0 O B:HOH12 4.4 34.0 1.0 CD2 B:HIS600 4.5 31.8 1.0 CB B:ASP597 4.6 35.4 1.0 OD2 B:ASP726 4.6 31.7 1.0 CB B:THR668 4.6 32.3 1.0 CD B:GLU626 4.6 40.6 1.0 CA B:ASP597 4.8 34.0 1.0 CG B:GLU626 4.8 38.7 1.0 NE2 B:HIS596 4.9 33.7 1.0 NE2 B:HIS600 4.9 32.9 1.0 C B:HIS596 4.9 33.5 1.0 O B:THR668 4.9 39.1 1.0

H.Wang, Z.Yan, S.Yang, J.Cai, H.Robinson, H.Ke. Kinetic and Structural Studies of Phosphodiesterase-8A and Implication on the Inhibitor Selectivity Biochemistry V. 47 12760 2008.
ISSN: ISSN 0006-2960
PubMed: 18983167
DOI: 10.1021/BI801487X