Zinc in PDB 3tgg: A Novel Series of Potent and Selective PDE5 INHIBITOR2

All present enzymatic activity of A Novel Series of Potent and Selective PDE5 INHIBITOR2:
3.1.4.35;

The structure of A Novel Series of Potent and Selective PDE5 INHIBITOR2, PDB code: 3tgg was solved by S.Han, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.00 / 1.91
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	54.493, 76.508, 76.811, 90.00, 102.42, 90.00
R / Rfree (%)	18.6 / 22.9

The structure of A Novel Series of Potent and Selective PDE5 INHIBITOR2 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Zinc atom in the A Novel Series of Potent and Selective PDE5 INHIBITOR2 (pdb code 3tgg). 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 A Novel Series of Potent and Selective PDE5 INHIBITOR2, PDB code: 3tgg:

Zinc binding site 1 out of 1 in the A Novel Series of Potent and Selective PDE5 INHIBITOR2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of A Novel Series of Potent and Selective PDE5 INHIBITOR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn864 b:30.9 occ:1.00 NE2 A:HIS617 2.1 17.5 1.0 NE2 A:HIS653 2.1 16.4 1.0 OD1 A:ASP764 2.2 18.7 1.0 OD2 A:ASP654 2.2 17.7 1.0 O A:HOH7 2.2 25.8 1.0 CD2 A:HIS617 2.9 18.3 1.0 CD2 A:HIS653 2.9 17.2 1.0 CG A:ASP764 3.1 20.5 1.0 CG A:ASP654 3.1 17.9 1.0 CE1 A:HIS653 3.2 16.2 1.0 CE1 A:HIS617 3.2 16.9 1.0 OD2 A:ASP764 3.3 24.7 1.0 OD1 A:ASP654 3.5 18.4 1.0 CD2 A:HIS613 3.9 20.1 1.0 CG A:HIS617 4.1 17.4 1.0 CG A:HIS653 4.1 16.3 1.0 MG A:MG865 4.2 38.4 1.0 ND1 A:HIS653 4.2 17.5 1.0 ND1 A:HIS617 4.3 18.4 1.0 O A:HOH76 4.3 32.5 1.0 NE2 A:HIS613 4.3 19.5 1.0 CB A:ASP654 4.4 13.1 1.0 CB A:ASP764 4.4 14.9 1.0 OG1 A:THR621 4.5 15.2 1.0 O A:HOH266 4.6 25.4 1.0 CA A:ASP764 4.8 12.9 1.0 O A:ASP764 4.8 16.4 1.0 O A:HOH67 4.9 28.7 1.0

R.O.Hughes, T.Maddux, D.Joseph Rogier, S.Lu, J.K.Walker, E.Jon Jacobsen, J.M.Rumsey, Y.Zheng, A.Macinnes, B.R.Bond, S.Han. Investigation of the Pyrazinones As PDE5 Inhibitors: Evaluation of Regioisomeric Projections Into the Solvent Region. Bioorg.Med.Chem.Lett. V. 21 6348 2011.
ISSN: ISSN 0960-894X
PubMed: 21955943
DOI: 10.1016/J.BMCL.2011.08.106