Fluorine in PDB 8wkf: Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis

Enzymatic activity of Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis

All present enzymatic activity of Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis:
3.1.4.35;

Protein crystallography data

The structure of Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis, PDB code: 8wkf was solved by F.C.Zhang, Y.Y.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.01 / 2.40
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 74.428, 74.428, 131.478, 90, 90, 120
R / Rfree (%) 19.6 / 24.8

Other elements in 8wkf:

The structure of Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis (pdb code 8wkf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis, PDB code: 8wkf:

Fluorine binding site 1 out of 1 in 8wkf

Go back to Fluorine Binding Sites List in 8wkf
Fluorine binding site 1 out of 1 in the Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:75.2
occ:1.00
 F A:WD3901 0.0 75.2 1.0
C21 A:WD3901 1.4 67.5 1.0
C20 A:WD3901 2.3 63.7 1.0
C22 A:WD3901 2.3 61.0 1.0
CE1 A:HIS613 3.3 30.6 1.0
C6 A:WD3901 3.5 39.2 1.0
CD2 A:TYR612 3.5 33.7 1.0
C7 A:WD3901 3.6 42.5 1.0
C19 A:WD3901 3.6 61.1 1.0
C17 A:WD3901 3.6 60.8 1.0
NE2 A:HIS613 3.7 32.8 1.0
C8 A:WD3901 3.8 44.8 1.0
O A:HOH1027 3.9 57.6 1.0
CE2 A:TYR612 4.0 36.2 1.0
C18 A:WD3901 4.1 61.0 1.0
C5 A:WD3901 4.1 40.3 1.0
C11 A:WD3901 4.2 42.1 1.0
CG1 A:VAL782 4.2 34.8 1.0
ND1 A:HIS613 4.2 32.5 1.0
CG2 A:VAL782 4.2 27.5 1.0
C9 A:WD3901 4.4 46.7 1.0
CG A:TYR612 4.4 30.5 1.0
O A:WD3901 4.5 42.9 1.0
C13 A:WD3901 4.6 44.5 1.0
C10 A:WD3901 4.7 43.5 1.0
C12 A:WD3901 4.7 46.9 1.0
N A:WD3901 4.7 40.7 1.0
CB A:VAL782 4.7 35.5 1.0
CB A:TYR612 4.7 26.8 1.0
CD2 A:HIS613 4.8 30.0 1.0
C16 A:WD3901 4.9 61.1 1.0

Reference:

F.C.Zhang, Y.Y.Huang. Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis To Be Published.
Page generated: Thu Oct 31 20:01:18 2024

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