Zinc in PDB 7vtx: Crystal Structure of PDE8A Catalytic Domain in Complex with 22

All present enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with 22:
3.1.4.53;

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 22, PDB code: 7vtx was solved by X.-N.Wu, Q.Zhou, Y.-D.Huang, Z.Li, Y.Wu, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.22 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.936, 132.005, 101.592, 90, 90, 90
R / Rfree (%)	24.6 / 27.7

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 22 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Fluorine	(F)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Zinc atom in the Crystal Structure of PDE8A Catalytic Domain in Complex with 22 (pdb code 7vtx). 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 PDE8A Catalytic Domain in Complex with 22, PDB code: 7vtx:

Zinc binding site 1 out of 1 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 22


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 PDE8A Catalytic Domain in Complex with 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:36.3 occ:1.00 OD2 A:ASP597 2.1 37.5 1.0 OD1 A:ASP726 2.1 32.5 1.0 O A:HOH1010 2.2 42.6 1.0 O A:HOH1033 2.4 21.7 1.0 NE2 A:HIS560 2.6 35.9 1.0 NE2 A:HIS596 2.6 35.3 1.0 CD2 A:HIS596 3.0 34.3 1.0 CG A:ASP597 3.0 35.8 1.0 O A:HOH1057 3.1 13.6 1.0 CG A:ASP726 3.2 31.8 1.0 CD2 A:HIS560 3.2 35.8 1.0 OD1 A:ASP597 3.4 33.4 1.0 OD2 A:ASP726 3.6 33.6 1.0 CE1 A:HIS560 3.7 36.2 1.0 CE1 A:HIS596 3.8 35.6 1.0 MG A:MG902 3.9 26.4 1.0 O A:HOH1027 3.9 26.5 1.0 CB A:ASP597 4.2 36.0 1.0 CG A:HIS596 4.2 34.7 1.0 CD2 A:HIS556 4.3 32.2 1.0 NE2 A:HIS556 4.4 32.0 1.0 CG A:HIS560 4.5 35.3 1.0 CB A:ASP726 4.5 32.0 1.0 ND1 A:HIS596 4.6 35.2 1.0 ND1 A:HIS560 4.7 36.4 1.0 CG2 A:VAL564 4.8 34.0 1.0 O A:ASP726 4.8 33.3 1.0 O A:HOH1016 4.9 30.4 1.0 CA A:ASP726 5.0 31.6 1.0

X.-N.Wu, Q.Zhou, Y.-D.Huang, Z.Li, Y.Wu, H.-B.Luo. Structure-Based Discovery of Orally Efficient PDE8 Inhibitors For the Treatment of Vascular Dementia To Be Published.