Fluorine in PDB 6imz: Crystal Structure of MTH1 in Complex with 18-Crown-6

All present enzymatic activity of Crystal Structure of MTH1 in Complex with 18-Crown-6:
3.6.1.55; 3.6.1.56;

The structure of Crystal Structure of MTH1 in Complex with 18-Crown-6, PDB code: 6imz was solved by T.Yokoyama, Y.Kosaka, K.Matsumoto, R.Kitakami, Y.Nabeshima, M.Mizuguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.02 / 2.10
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.434, 66.434, 140.182, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 22.8

The structure of Crystal Structure of MTH1 in Complex with 18-Crown-6 also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Zinc	(Zn)	3 atoms

The binding sites of Fluorine atom in the Crystal Structure of MTH1 in Complex with 18-Crown-6 (pdb code 6imz). 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 MTH1 in Complex with 18-Crown-6, PDB code: 6imz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of MTH1 in Complex with 18-Crown-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 MTH1 in Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F205 b:42.4 occ:0.50 F A:VGH205 0.0 42.4 0.5 C12 A:VGH205 1.4 46.1 0.5 C3 A:VGH205 1.4 46.1 0.5 C13 A:VGH205 2.4 47.5 0.5 C18 A:VGH205 2.4 47.5 0.5 C2 A:VGH205 2.4 46.1 0.5 C2 A:VGH205 2.4 46.1 0.5 CL A:VGH205 2.9 51.1 0.5 CL2 A:VGH205 2.9 51.0 0.5 CE A:MET81 3.1 45.7 1.0 CG2 A:VAL83 3.2 24.4 1.0 CB A:TYR7 3.4 27.0 1.0 CG A:TYR7 3.5 30.3 1.0 C17 A:VGH205 3.7 47.6 0.5 C3 A:VGH205 3.7 49.7 0.5 C17 A:VGH205 3.7 47.6 0.5 C12 A:VGH205 3.7 49.7 0.5 CG1 A:VAL83 3.7 27.8 1.0 CD2 A:TYR7 3.7 32.4 1.0 CB A:VAL83 4.1 23.1 1.0 C18 A:VGH205 4.2 51.0 0.5 C13 A:VGH205 4.2 51.0 0.5 CD1 A:TYR7 4.3 32.5 1.0 CE2 A:PHE72 4.5 37.8 1.0 CE2 A:TYR7 4.6 34.3 1.0 O A:THR8 4.7 28.4 1.0 C21 A:VGH205 4.7 50.0 1.0 CD2 A:PHE72 4.8 43.3 1.0 F A:VGH205 4.8 54.1 0.5 SD A:MET81 4.8 36.5 1.0 CA A:TYR7 4.8 29.4 1.0 CA A:VAL83 4.9 24.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of MTH1 in Complex with 18-Crown-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 MTH1 in Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F205 b:54.1 occ:0.50 F A:VGH205 0.0 54.1 0.5 C12 A:VGH205 1.4 49.7 0.5 C3 A:VGH205 1.4 49.7 0.5 C13 A:VGH205 2.4 51.0 0.5 C18 A:VGH205 2.4 51.0 0.5 C2 A:VGH205 2.4 46.1 0.5 C2 A:VGH205 2.4 46.1 0.5 CL A:VGH205 2.9 64.2 0.5 CL2 A:VGH205 2.9 64.2 0.5 C3 A:VGH205 3.6 46.1 0.5 C17 A:VGH205 3.6 47.6 0.5 C17 A:VGH205 3.6 47.6 0.5 C12 A:VGH205 3.6 46.1 0.5 CE2 A:TYR7 4.0 34.3 1.0 C6 A:VGH205 4.1 45.2 1.0 C18 A:VGH205 4.1 47.5 0.5 C13 A:VGH205 4.1 47.5 0.5 CE2 A:PHE27 4.4 49.6 1.0 CD2 A:TYR7 4.5 32.4 1.0 C4 A:VGH205 4.6 47.8 1.0 CZ A:TYR7 4.7 39.9 1.0 CD2 A:PHE27 4.7 48.6 1.0 F A:VGH205 4.8 42.4 0.5 OH A:TYR7 4.8 40.1 1.0 N24 A:VGH205 4.8 44.9 1.0 C21 A:VGH205 4.8 50.0 1.0 CE A:MET81 4.9 45.7 1.0

T.Yokoyama, Y.Kosaka, K.Matsumoto, R.Kitakami, Y.Nabeshima, M.Mizuguchi. Crown Ethers As Transthyretin Amyloidogenesis Inhibitor To Be Published.