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Zinc in PDB 6ezf: PDE2 in Complex with Molecule 5

Enzymatic activity of PDE2 in Complex with Molecule 5

All present enzymatic activity of PDE2 in Complex with Molecule 5:
3.1.4.17;

Protein crystallography data

The structure of PDE2 in Complex with Molecule 5, PDB code: 6ezf was solved by G.Tresadern, L.Perez-Benito, H.Keraenen, H.Van Vlijmen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.37 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.239, 65.315, 104.391, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 19.8

Other elements in 6ezf:

The structure of PDE2 in Complex with Molecule 5 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 2 atoms
Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the PDE2 in Complex with Molecule 5 (pdb code 6ezf). 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 PDE2 in Complex with Molecule 5, PDB code: 6ezf:

Zinc binding site 1 out of 1 in 6ezf

Go back to Zinc Binding Sites List in 6ezf
Zinc binding site 1 out of 1 in the PDE2 in Complex with Molecule 5


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of PDE2 in Complex with Molecule 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1002

b:14.2
occ:0.80
O A:HOH1181 2.1 16.2 1.0
OD2 A:ASP697 2.1 14.3 1.0
OD1 A:ASP808 2.2 14.9 1.0
NE2 A:HIS660 2.2 12.6 1.0
NE2 A:HIS696 2.2 13.9 1.0
O A:HOH1302 2.2 17.8 1.0
CD2 A:HIS696 3.0 15.6 1.0
CG A:ASP808 3.1 15.4 1.0
CG A:ASP697 3.1 13.7 1.0
CE1 A:HIS660 3.1 14.7 1.0
CD2 A:HIS660 3.1 12.0 1.0
CE1 A:HIS696 3.3 16.0 1.0
OD2 A:ASP808 3.4 22.5 1.0
OD1 A:ASP697 3.6 14.4 1.0
MG A:MG1001 3.7 15.4 1.0
NA A:NA1007 3.8 34.0 1.0
O A:HOH1376 3.9 17.8 1.0
O A:HOH1286 4.1 23.9 1.0
CD2 A:HIS656 4.2 17.1 1.0
CG A:HIS696 4.2 14.0 1.0
ND1 A:HIS660 4.3 13.3 1.0
CG A:HIS660 4.3 11.8 1.0
ND1 A:HIS696 4.3 14.0 1.0
CB A:ASP697 4.3 13.9 1.0
NE2 A:HIS656 4.5 16.5 1.0
CB A:ASP808 4.5 13.3 1.0
O A:HOH1131 4.8 16.8 1.0
CA A:ASP808 5.0 13.0 1.0

Reference:

L.Perez-Benito, H.Keranen, H.Van Vlijmen, G.Tresadern. Predicting Binding Free Energies of PDE2 Inhibitors. the Difficulties of Protein Conformation. Sci Rep V. 8 4883 2018.
ISSN: ESSN 2045-2322
PubMed: 29559702
DOI: 10.1038/S41598-018-23039-5
Page generated: Wed Dec 16 11:45:22 2020

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