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Zinc in PDB 4ia0: Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors

Enzymatic activity of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors

All present enzymatic activity of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors:
3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 4ia0 was solved by J.Ren, T.Chen, Y.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.20 / 2.17
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 74.430, 74.430, 131.260, 90.00, 90.00, 120.00
R / Rfree (%) 21.4 / 25.3

Other elements in 4ia0:

The structure of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors also contains other interesting chemical elements:

Bromine (Br) 1 atom
Magnesium (Mg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors (pdb code 4ia0). 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 the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 4ia0:

Zinc binding site 1 out of 1 in 4ia0

Go back to Zinc Binding Sites List in 4ia0
Zinc binding site 1 out of 1 in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors


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 the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn902

b:38.4
occ:1.00
 OD1 A:ASP654 2.1 24.8 1.0
NE2 A:HIS653 2.1 26.8 1.0
OD2 A:ASP764 2.2 26.5 1.0
NE2 A:HIS617 2.2 27.1 1.0
O A:HOH1003 2.3 31.7 1.0
O A:HOH1067 2.4 29.2 1.0
CD2 A:HIS653 3.0 25.4 1.0
CG A:ASP764 3.1 29.2 1.0
CD2 A:HIS617 3.1 25.6 1.0
CG A:ASP654 3.2 28.1 1.0
CE1 A:HIS653 3.2 26.5 1.0
CE1 A:HIS617 3.2 27.5 1.0
OD1 A:ASP764 3.3 33.1 1.0
OD2 A:ASP654 3.7 28.5 1.0
MG A:MG903 3.7 33.6 1.0
O A:HOH1012 4.0 31.1 1.0
O A:HOH1068 4.0 28.1 1.0
CD2 A:HIS613 4.1 30.5 1.0
CG A:HIS653 4.2 28.4 1.0
ND1 A:HIS653 4.2 24.9 1.0
ND1 A:HIS617 4.3 27.2 1.0
NE2 A:HIS613 4.3 32.4 1.0
CG A:HIS617 4.3 28.0 1.0
CB A:ASP654 4.3 25.7 1.0
CB A:ASP764 4.5 26.3 1.0
O A:ASP764 4.8 29.3 1.0
OG1 A:THR621 4.9 25.2 1.0
CA A:ASP764 4.9 26.5 1.0
O A:HOH1001 4.9 30.2 1.0

Reference:

X.Gong, G.Wang, J.Ren, Z.Liu, Z.Wang, T.Chen, X.Yang, X.Jiang, J.Shen, H.Jiang, H.A.Aisa, Y.Xu, J.Li. Exploration of the 5-Bromopyrimidin-4(3H)-Ones As Potent Inhibitors of PDE5. Bioorg.Med.Chem.Lett. V. 23 4944 2013.
ISSN: ISSN 0960-894X
PubMed: 23867165
DOI: 10.1016/J.BMCL.2013.06.062
Page generated: Sun Oct 27 00:35:07 2024

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