Magnesium in PDB 4g2w: Crystal Structure of PDE5A in Complex with Its Inhibitor

All present enzymatic activity of Crystal Structure of PDE5A in Complex with Its Inhibitor:
3.1.4.35;

The structure of Crystal Structure of PDE5A in Complex with Its Inhibitor, PDB code: 4g2w was solved by J.Ren, T.T.Chen, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.06 / 2.28
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.280, 74.280, 131.980, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 22.5

The structure of Crystal Structure of PDE5A in Complex with Its Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of PDE5A in Complex with Its Inhibitor (pdb code 4g2w). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of PDE5A in Complex with Its Inhibitor, PDB code: 4g2w:

Magnesium binding site 1 out of 1 in the Crystal Structure of PDE5A in Complex with Its Inhibitor


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 PDE5A in Complex with Its Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg902 b:43.5 occ:1.00 O A:HOH1005 2.0 31.1 1.0 OD1 A:ASP654 2.2 31.3 1.0 O A:HOH1038 2.3 35.9 1.0 O A:HOH1039 2.3 42.2 1.0 O A:HOH1006 2.4 31.4 1.0 O A:HOH1008 2.4 34.1 1.0 CG A:ASP654 3.0 32.2 1.0 OD2 A:ASP654 3.2 28.2 1.0 ZN A:ZN904 3.8 42.1 1.0 O A:HOH1001 3.8 30.4 1.0 CD2 A:HIS657 4.0 33.0 1.0 O2 A:PEG903 4.2 54.2 1.0 OE2 A:GLU682 4.2 40.0 1.0 C4 A:PEG903 4.2 45.0 1.0 NE2 A:HIS657 4.3 37.2 1.0 NE2 A:HIS685 4.3 32.0 1.0 CD2 A:HIS653 4.3 25.7 1.0 C3 A:PEG903 4.4 50.2 1.0 NE2 A:HIS613 4.4 32.6 1.0 CB A:ASP654 4.4 29.3 1.0 O A:HIS653 4.5 27.2 1.0 CD2 A:HIS613 4.5 33.5 1.0 OG1 A:THR723 4.5 29.2 1.0 O4 A:PEG903 4.6 36.6 1.0 CD2 A:HIS685 4.6 32.4 1.0 O A:THR723 4.6 32.7 1.0 NE2 A:HIS653 4.8 31.3 1.0 CA A:ASP654 4.9 25.4 1.0 OD2 A:ASP764 5.0 37.7 1.0

G.Wang, Z.Liu, T.T.Chen, Z.Wang, H.Yang, M.Zheng, J.Ren, G.Tian, X.Yang, L.Li, J.Li, J.Suo, R.Zhang, X.Jiang, N.K.Terrett, J.Shen, Y.C.Xu, H.Jiang. Design, Synthesis, and Pharmacological Evaluation of Monocyclic Pyrimidinones As Novel Inhibitors of PDE5. J.Med.Chem. V. 55 10540 2012.
ISSN: ISSN 0022-2623
PubMed: 23137303
DOI: 10.1021/JM301159Y