Atomistry » Fluorine » PDB 7c7q-7d5l » 7cwf
Atomistry »
  Fluorine »
    PDB 7c7q-7d5l »
      7cwf »

Fluorine in PDB 7cwf: Crystal Structure of PDE8A Catalytic Domain in Complex with 2C

Enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with 2C

All present enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with 2C:
3.1.4.53;

Protein crystallography data

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 2C, PDB code: 7cwf was solved by Y.Huang, X.-N.Wu, Q.Zhou, Y.Wu, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.66 / 2.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 76.114, 131.874, 101.398, 90, 90, 90
R / Rfree (%) 25.7 / 29.3

Other elements in 7cwf:

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 2C also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of PDE8A Catalytic Domain in Complex with 2C (pdb code 7cwf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of PDE8A Catalytic Domain in Complex with 2C, PDB code: 7cwf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7cwf

Go back to Fluorine Binding Sites List in 7cwf
Fluorine binding site 1 out of 2 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 2C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PDE8A Catalytic Domain in Complex with 2C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:50.5
occ:1.00
F22 A:GJR903 0.0 50.5 1.0
C21 A:GJR903 1.4 49.7 1.0
F23 A:GJR903 2.2 50.7 1.0
C20 A:GJR903 2.4 49.0 1.0
O19 A:GJR903 2.7 47.8 1.0
CG2 A:VAL727 3.4 29.8 1.0
CE A:MET789 3.6 35.9 1.0
CG1 A:VAL727 3.7 30.0 1.0
ND1 A:HIS673 4.0 38.3 1.0
C17 A:GJR903 4.0 47.0 1.0
CB A:VAL727 4.1 29.9 1.0
NZ A:LYS723 4.3 32.7 1.0
O A:LYS723 4.3 31.6 1.0
CE1 A:HIS673 4.3 38.1 1.0
SD A:MET789 4.4 35.9 1.0
CE A:LYS723 4.6 32.6 1.0
C18 A:GJR903 4.7 46.4 1.0

Fluorine binding site 2 out of 2 in 7cwf

Go back to Fluorine Binding Sites List in 7cwf
Fluorine binding site 2 out of 2 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 2C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PDE8A Catalytic Domain in Complex with 2C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:50.7
occ:1.00
F23 A:GJR903 0.0 50.7 1.0
C21 A:GJR903 1.4 49.7 1.0
F22 A:GJR903 2.2 50.5 1.0
C20 A:GJR903 2.4 49.0 1.0
O19 A:GJR903 2.7 47.8 1.0
CD1 A:ILE786 3.3 41.5 1.0
CG2 A:VAL727 3.5 29.8 1.0
CB A:PHE785 3.6 45.2 1.0
CE A:MET789 3.7 35.9 1.0
C17 A:GJR903 3.9 47.0 1.0
CZ A:PHE781 3.9 40.2 1.0
CG1 A:VAL727 3.9 30.0 1.0
CB A:VAL727 4.0 29.9 1.0
CG A:PHE785 4.3 46.0 1.0
CE1 A:HIS673 4.4 38.1 1.0
CE1 A:PHE781 4.5 40.4 1.0
CG1 A:ILE786 4.5 41.6 1.0
C18 A:GJR903 4.5 46.4 1.0
CE2 A:PHE781 4.6 40.1 1.0
ND1 A:HIS673 4.6 38.3 1.0
C16 A:GJR903 4.7 47.2 1.0
C A:PHE785 4.8 43.8 1.0
CD2 A:PHE785 4.8 46.5 1.0
CA A:PHE785 4.8 44.5 1.0
N A:ILE786 4.9 42.6 1.0

Reference:

Y.Huang, X.-N.Wu, Q.Zhou, Y.Wu, H.-B.Luo. Discovery of Highly Selective and Orally Bioavailable Phosphodiesterase-8A Inhibitors. Structure-Activity Relationship, Crystal Structures, and in Vivo Studies To Be Published.
Page generated: Fri Sep 24 13:20:33 2021

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy