Magnesium in PDB 6acb: Crystal Structure of PDE5 in Complex with Inhibitor LW1805

All present enzymatic activity of Crystal Structure of PDE5 in Complex with Inhibitor LW1805:
3.1.4.35;

The structure of Crystal Structure of PDE5 in Complex with Inhibitor LW1805, PDB code: 6acb was solved by D.Wu, Y.D.Huang, Y.Y.Huang, H.B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.00 / 2.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.577, 74.577, 132.092, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 26.8

The structure of Crystal Structure of PDE5 in Complex with Inhibitor LW1805 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Magnesium atom in the Crystal Structure of PDE5 in Complex with Inhibitor LW1805 (pdb code 6acb). 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 PDE5 in Complex with Inhibitor LW1805, PDB code: 6acb:

Magnesium binding site 1 out of 1 in the Crystal Structure of PDE5 in Complex with Inhibitor LW1805


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 PDE5 in Complex with Inhibitor LW1805 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg903 b:23.1 occ:1.00 O A:HOH1007 1.8 15.4 1.0 O A:HOH1001 1.9 30.4 1.0 OD1 A:ASP654 1.9 26.4 1.0 O A:HOH1006 1.9 9.6 1.0 O A:HOH1002 2.2 14.8 1.0 O A:HOH1011 2.3 7.0 1.0 CG A:ASP654 3.0 24.8 1.0 OD2 A:ASP654 3.4 24.4 1.0 OG1 A:THR723 3.5 28.9 1.0 ZN A:ZN902 3.5 30.8 1.0 CD2 A:HIS653 3.6 20.8 1.0 O A:HIS653 3.8 22.0 1.0 NE2 A:HIS653 4.0 20.5 1.0 O3 A:SO4901 4.1 5.2 1.0 O A:THR723 4.2 29.6 1.0 CB A:THR723 4.2 30.1 1.0 CD2 A:HIS685 4.3 23.3 1.0 CB A:ASP654 4.3 23.0 1.0 NE2 A:HIS685 4.3 24.2 1.0 OD2 A:ASP764 4.4 24.8 1.0 OE2 A:GLU682 4.4 25.6 1.0 O2 A:SO4901 4.5 5.1 1.0 CA A:ASP654 4.6 22.7 1.0 C A:HIS653 4.6 21.5 1.0 CD2 A:HIS657 4.7 40.1 1.0 CG A:HIS653 4.8 20.6 1.0 O A:HOH1028 4.8 5.2 1.0 C A:THR723 4.8 28.2 1.0 CG A:GLU682 4.8 25.4 1.0 N A:ASP654 4.9 22.3 1.0 S A:SO4901 5.0 5.1 1.0

D.Wu, Y.Huang, Y.Chen, Y.Y.Huang, H.Geng, T.Zhang, C.Zhang, Z.Li, L.Guo, J.Chen, H.B.Luo. Optimization of Chromeno[2,3- C]Pyrrol-9(2 H)-Ones As Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-Ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem. V. 61 8468 2018.
ISSN: ISSN 1520-4804
PubMed: 30148362
DOI: 10.1021/ACS.JMEDCHEM.8B01209