Chlorine 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 / R_free (%)*	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:

Fluorine	(F)	1 atom
Magnesium	(Mg)	1 atom
Zinc	(Zn)	1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Rational Design of Highly Selective PDE5 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis, PDB code: 8wkf:

Chlorine binding site 1 out of 1 in 8wkf

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Chlorine Binding Sites List in 8wkf

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl901 b:46.0 occ:1.00	CL	A:WD3901	0.0	46.0	1.0
	C	A:WD3901	1.7	44.0	1.0
	C1	A:WD3901	2.7	45.5	1.0
	C24	A:WD3901	2.7	40.1	1.0
	CE	A:MET816	3.3	51.1	1.0
	CG1	A:ILE813	3.5	47.1	1.0
	C23	A:WD3901	4.0	37.4	1.0
	C2	A:WD3901	4.0	40.3	1.0
	CB	A:ALA783	4.0	40.9	1.0
	CG2	A:ILE813	4.1	38.9	1.0
	CB	A:ILE813	4.1	43.3	1.0
	CA	A:ILE813	4.1	48.5	1.0
	CE2	A:PHE787	4.2	52.3	1.0
	CA	A:ALA783	4.3	43.7	1.0
	OE1	A:GLN817	4.4	38.2	1.0
	C15	A:WD3901	4.5	43.7	1.0
	CB	A:MET816	4.5	51.2	1.0
	N	A:ALA783	4.5	45.3	1.0
	CD1	A:ILE813	4.6	48.0	1.0
	SD	A:MET816	4.6	59.3	1.0
	CZ	A:PHE787	4.6	54.0	1.0
	CG1	A:VAL782	4.7	34.8	1.0
	O	A:ALA779	4.8	35.4	1.0
	O	A:ILE813	4.8	47.0	1.0
	CG	A:MET816	5.0	57.8	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: Sun Jul 13 15:34:39 2025

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