Zinc in PDB 6iwi: Crystal Structure of PDE5A in Complex with A Novel Inhibitor

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

The structure of Crystal Structure of PDE5A in Complex with A Novel Inhibitor, PDB code: 6iwi was solved by X.L.Zhang, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.39 / 2.16
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.748, 74.748, 132.020, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 22.7

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

Magnesium

(Mg)

1 atom

The binding sites of Zinc atom in the Crystal Structure of PDE5A in Complex with A Novel Inhibitor (pdb code 6iwi). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of PDE5A in Complex with A Novel Inhibitor, PDB code: 6iwi:

Zinc binding site 1 out of 1 in the Crystal Structure of PDE5A in Complex with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of PDE5A in Complex with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:25.4 occ:1.00 OD2 A:ASP654 2.2 8.9 1.0 NE2 A:HIS653 2.2 13.7 1.0 NE2 A:HIS617 2.2 12.3 1.0 OD1 A:ASP764 2.2 16.5 1.0 O A:HOH1028 2.4 16.2 1.0 O A:HOH1065 2.5 15.9 1.0 CD2 A:HIS653 3.0 7.9 1.0 CG A:ASP764 3.0 17.9 1.0 CE1 A:HIS617 3.2 7.6 1.0 CD2 A:HIS617 3.2 9.1 1.0 OD2 A:ASP764 3.2 22.8 1.0 CG A:ASP654 3.2 16.1 1.0 CE1 A:HIS653 3.3 8.1 1.0 OD1 A:ASP654 3.8 13.0 1.0 O A:HOH1093 3.8 18.8 1.0 O A:HOH1038 4.0 15.4 1.0 CD2 A:HIS613 4.1 18.3 1.0 CG A:HIS653 4.2 10.2 1.0 ND1 A:HIS617 4.3 15.3 1.0 MG A:MG900 4.3 29.4 1.0 NE2 A:HIS613 4.3 17.7 1.0 ND1 A:HIS653 4.3 11.3 1.0 CG A:HIS617 4.3 13.9 1.0 CB A:ASP654 4.4 7.7 1.0 CB A:ASP764 4.4 14.4 1.0 O A:ASP764 4.6 12.8 1.0 CA A:ASP764 4.9 11.2 1.0 O A:HOH1019 4.9 15.8 1.0 OG1 A:THR621 5.0 8.8 1.0

X.L.Zhang, Y.C.Xu. Structure-Based Optimization of An Oral Clinical PDE5 Inhibitor For the Improvement of Drug Metabolism To Be Published.