Fluorine in PDB 8gd4: Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6

Protein crystallography data

The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6, PDB code: 8gd4 was solved by P.R.Watson, A.D.Craigin, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.56 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.803, 92.364, 96.474, 90, 90, 90
R / Rfree (%) 18.5 / 22.2

Other elements in 8gd4:

The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6 also contains other interesting chemical elements:

Potassium (K) 4 atoms
Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6 (pdb code 8gd4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6, PDB code: 8gd4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8gd4

Go back to Fluorine Binding Sites List in 8gd4
Fluorine binding site 1 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6


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 Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:18.8
occ:1.00
F01 A:Z4I801 0.0 18.8 1.0
C02 A:Z4I801 1.4 17.3 1.0
F03 A:Z4I801 2.2 21.7 1.0
C04 A:Z4I801 2.3 16.5 1.0
OH A:TYR745 2.7 13.7 1.0
O23 A:Z4I801 2.8 23.6 1.0
CG A:PRO571 3.0 9.7 1.0
N05 A:Z4I801 3.4 16.6 1.0
CB A:PRO571 3.5 8.7 1.0
CD2 A:PHE583 3.5 11.3 1.0
CA A:GLY743 3.7 9.0 1.0
N06 A:Z4I801 3.7 23.2 1.0
O A:GLY582 3.8 9.9 1.0
CZ A:TYR745 3.9 11.0 1.0
CB A:PHE583 4.1 10.6 1.0
N A:GLY743 4.1 10.7 1.0
C07 A:Z4I801 4.2 20.9 1.0
CG A:PHE583 4.3 12.7 1.0
CD A:PRO571 4.3 8.1 1.0
O22 A:Z4I801 4.3 23.4 1.0
C A:GLU742 4.4 10.5 1.0
CE1 A:TYR745 4.5 10.8 1.0
CE2 A:PHE583 4.5 12.9 1.0
O A:GLU742 4.5 8.9 1.0
SG A:CYS584 4.7 8.1 1.0
CG A:GLU465 4.9 9.9 1.0
ZN A:ZN802 4.9 12.6 1.0
CD2 A:HIS574 4.9 9.9 1.0
CE2 A:TYR745 4.9 13.3 1.0
C A:GLY582 5.0 12.4 1.0
CA A:PRO571 5.0 8.0 1.0

Fluorine binding site 2 out of 4 in 8gd4

Go back to Fluorine Binding Sites List in 8gd4
Fluorine binding site 2 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6


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 Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:21.7
occ:1.00
F03 A:Z4I801 0.0 21.7 1.0
C02 A:Z4I801 1.4 17.3 1.0
F01 A:Z4I801 2.2 18.8 1.0
C04 A:Z4I801 2.3 16.5 1.0
O23 A:Z4I801 2.7 23.6 1.0
SG A:CYS584 2.9 8.1 1.0
O A:GLY582 3.3 9.9 1.0
CG A:PRO571 3.3 9.7 1.0
CB A:PRO571 3.3 8.7 1.0
CD2 A:HIS574 3.4 9.9 1.0
N05 A:Z4I801 3.5 16.6 1.0
CD2 A:HIS573 3.6 9.8 1.0
NE2 A:HIS573 3.8 11.0 1.0
N06 A:Z4I801 3.9 23.2 1.0
NE2 A:HIS574 4.1 12.8 1.0
CG A:HIS574 4.3 9.9 1.0
C A:GLY582 4.5 12.4 1.0
N A:GLY572 4.6 8.2 1.0
CA A:PRO571 4.6 8.0 1.0
OE2 A:GLU742 4.6 14.0 1.0
CB A:CYS584 4.6 6.7 1.0
C A:PRO571 4.6 10.0 1.0
OH A:TYR745 4.6 13.7 1.0
CB A:PHE583 4.7 10.6 1.0
N A:HIS574 4.7 8.6 1.0
N A:HIS573 4.7 9.6 1.0
N A:GLY743 4.8 10.7 1.0
CB A:HIS574 4.8 9.3 1.0
CD A:PRO571 4.8 8.1 1.0
N A:CYS584 4.9 11.1 1.0
CG A:HIS573 4.9 9.1 1.0
C07 A:Z4I801 4.9 20.9 1.0
CD2 A:PHE583 4.9 11.3 1.0
C A:PHE583 5.0 10.0 1.0
CA A:GLY743 5.0 9.0 1.0
C A:GLU742 5.0 10.5 1.0

Fluorine binding site 3 out of 4 in 8gd4

Go back to Fluorine Binding Sites List in 8gd4
Fluorine binding site 3 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:20.8
occ:1.00
F01 B:Z4I801 0.0 20.8 1.0
C02 B:Z4I801 1.4 14.3 1.0
F03 B:Z4I801 2.2 21.8 1.0
C04 B:Z4I801 2.3 14.9 1.0
OH B:TYR745 2.7 11.9 1.0
O23 B:Z4I801 2.9 22.5 1.0
CG B:PRO571 3.0 9.9 1.0
N05 B:Z4I801 3.4 13.6 1.0
CD2 B:PHE583 3.5 14.1 1.0
CB B:PRO571 3.5 8.6 1.0
N06 B:Z4I801 3.7 17.4 1.0
O B:GLY582 3.7 11.1 1.0
CA B:GLY743 3.8 8.1 1.0
CZ B:TYR745 4.0 12.5 1.0
CB B:PHE583 4.1 9.4 1.0
C07 B:Z4I801 4.1 19.8 1.0
CG B:PHE583 4.2 8.9 1.0
N B:GLY743 4.2 9.4 1.0
O22 B:Z4I801 4.2 18.1 1.0
CD B:PRO571 4.3 12.7 1.0
CE2 B:PHE583 4.3 12.2 1.0
CE1 B:TYR745 4.5 11.2 1.0
C B:GLU742 4.5 13.5 1.0
O B:GLU742 4.6 10.2 1.0
SG B:CYS584 4.6 8.9 1.0
CD2 B:HIS574 4.8 9.5 1.0
C B:GLY582 4.9 9.3 1.0
CG B:GLU465 4.9 8.4 1.0
ZN B:ZN802 4.9 12.7 1.0

Fluorine binding site 4 out of 4 in 8gd4

Go back to Fluorine Binding Sites List in 8gd4
Fluorine binding site 4 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Dmfo Inhibitor 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:21.8
occ:1.00
F03 B:Z4I801 0.0 21.8 1.0
C02 B:Z4I801 1.4 14.3 1.0
F01 B:Z4I801 2.2 20.8 1.0
C04 B:Z4I801 2.3 14.9 1.0
O23 B:Z4I801 2.7 22.5 1.0
SG B:CYS584 2.8 8.9 1.0
CG B:PRO571 3.2 9.9 1.0
O B:GLY582 3.2 11.1 1.0
CB B:PRO571 3.3 8.6 1.0
CD2 B:HIS574 3.4 9.5 1.0
N05 B:Z4I801 3.5 13.6 1.0
CD2 B:HIS573 3.5 9.1 1.0
NE2 B:HIS573 3.8 13.1 1.0
N06 B:Z4I801 3.9 17.4 1.0
NE2 B:HIS574 4.0 9.2 1.0
CG B:HIS574 4.3 8.4 1.0
C B:GLY582 4.4 9.3 1.0
CA B:PRO571 4.5 10.6 1.0
N B:GLY572 4.6 8.2 1.0
OE2 B:GLU742 4.6 13.6 1.0
CB B:CYS584 4.6 8.4 1.0
C B:PRO571 4.6 8.7 1.0
OH B:TYR745 4.7 11.9 1.0
N B:HIS573 4.7 7.2 1.0
CD B:PRO571 4.7 12.7 1.0
CB B:PHE583 4.7 9.4 1.0
N B:HIS574 4.8 6.9 1.0
CB B:HIS574 4.8 8.4 1.0
N B:GLY743 4.9 9.4 1.0
CG B:HIS573 4.9 9.6 1.0
N B:CYS584 4.9 10.6 1.0
C07 B:Z4I801 4.9 19.8 1.0
CD2 B:PHE583 4.9 14.1 1.0
C B:PHE583 5.0 9.9 1.0

Reference:

B.Konig, P.R.Watson, N.Rebing, A.D.Craigin, L.Schaker-Hubner, D.W.Christianson, F.K.Hansen. Difluoromethyl-1,3,4-Oxadiazoles Are Selective, Mechanism-Based, and Essentially Irreversible Inhibitors of Histone Deacetylase 6 To Be Published.
Page generated: Fri Aug 2 19:46:05 2024

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