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Zinc in PDB 4oew: 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: 4oew was solved by T.T.Chen, J.Ren, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.09 / 2.44
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 74.120, 74.120, 131.800, 90.00, 90.00, 120.00
R / Rfree (%) 20.6 / 25.9

Other elements in 4oew:

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

Magnesium (Mg) 1 atom
Iodine (I) 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 4oew). 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: 4oew:

Zinc binding site 1 out of 1 in 4oew

Go back to Zinc Binding Sites List in 4oew
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:Zn901

b:28.1
occ:1.00
OD2 A:ASP654 2.1 15.8 1.0
NE2 A:HIS617 2.2 15.9 1.0
OD1 A:ASP764 2.2 18.7 1.0
NE2 A:HIS653 2.3 18.7 1.0
O A:HOH1002 2.4 17.5 1.0
O A:HOH1003 2.5 12.6 1.0
CG A:ASP764 3.0 18.0 1.0
CE1 A:HIS617 3.1 11.1 1.0
CD2 A:HIS653 3.1 12.6 1.0
CG A:ASP654 3.2 16.1 1.0
OD2 A:ASP764 3.2 17.8 1.0
CD2 A:HIS617 3.2 16.8 1.0
CE1 A:HIS653 3.4 13.2 1.0
OD1 A:ASP654 3.7 18.8 1.0
O A:HOH1035 3.8 12.3 1.0
MG A:MG902 3.9 27.0 1.0
CD2 A:HIS613 4.1 20.7 1.0
ND1 A:HIS617 4.2 17.9 1.0
CG A:HIS617 4.3 17.7 1.0
CG A:HIS653 4.3 17.3 1.0
CB A:ASP654 4.4 15.4 1.0
NE2 A:HIS613 4.4 20.1 1.0
ND1 A:HIS653 4.4 15.7 1.0
CB A:ASP764 4.5 14.6 1.0
O A:ASP764 4.7 13.6 1.0
CA A:ASP764 4.9 14.3 1.0
OG1 A:THR621 4.9 10.9 1.0

Reference:

J.Ren, Y.He, W.Chen, T.Chen, G.Wang, Z.Wang, Z.Xu, X.Luo, W.Zhu, H.Jiang, J.Shen, Y.Xu. Thermodynamic and Structural Characterization of Halogen Bonding in Protein-Ligand Interactions: A Case Study of PDE5 and Its Inhibitors. J.Med.Chem. V. 57 3588 2014.
ISSN: ISSN 0022-2623
PubMed: 24702184
DOI: 10.1021/JM5002315
Page generated: Wed Dec 16 05:38:33 2020

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