Chlorine 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:

Fluorine	(F)	2 atoms
Zinc	(Zn)	3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of MTH1 in Complex with 18-Crown-6, PDB code: 6imz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of MTH1 in Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl205 b:64.2 occ:0.50 CL A:VGH205 0.0 64.2 0.5 CL2 A:VGH205 0.2 64.2 0.5 C13 A:VGH205 1.7 51.0 0.5 C18 A:VGH205 1.7 51.0 0.5 C12 A:VGH205 2.7 49.7 0.5 C3 A:VGH205 2.7 49.7 0.5 C17 A:VGH205 2.8 47.6 0.5 C17 A:VGH205 2.8 47.6 0.5 F A:VGH205 2.9 54.1 0.5 O27 A:VGH205 3.1 48.2 1.0 C21 A:VGH205 3.2 50.0 1.0 C1 A:VGH205 3.3 48.0 1.0 CE2 A:PHE27 3.4 49.6 1.0 C4 A:VGH205 3.4 47.8 1.0 C15 A:VGH205 3.7 46.8 1.0 CD2 A:PHE27 3.8 48.6 1.0 C2 A:VGH205 4.0 46.1 0.5 C2 A:VGH205 4.0 46.1 0.5 C18 A:VGH205 4.0 47.5 0.5 C13 A:VGH205 4.0 47.5 0.5 CZ2 A:TRP117 4.3 45.8 1.0 C6 A:VGH205 4.4 45.2 1.0 C3 A:VGH205 4.5 46.1 0.5 C12 A:VGH205 4.5 46.1 0.5 O A:HOH301 4.6 41.9 1.0 CZ A:PHE27 4.6 50.7 1.0 CE2 A:TRP117 4.7 45.3 1.0 C14 A:VGH205 4.7 45.1 1.0 NE1 A:TRP117 4.7 44.5 1.0 C16 A:VGH205 4.9 47.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of MTH1 in Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl205 b:51.1 occ:0.50 CL A:VGH205 0.0 51.1 0.5 CL2 A:VGH205 0.2 51.0 0.5 C13 A:VGH205 1.7 47.5 0.5 C18 A:VGH205 1.7 47.5 0.5 C17 A:VGH205 2.7 47.6 0.5 C17 A:VGH205 2.7 47.6 0.5 C12 A:VGH205 2.7 46.1 0.5 C3 A:VGH205 2.7 46.1 0.5 C21 A:VGH205 2.9 50.0 1.0 F A:VGH205 2.9 42.4 0.5 CD2 A:LEU9 3.6 30.5 1.0 C1 A:VGH205 3.8 48.0 1.0 CD1 A:LEU9 3.8 34.4 1.0 O27 A:VGH205 3.9 48.2 1.0 N22 A:VGH205 4.0 40.3 1.0 C2 A:VGH205 4.0 46.1 0.5 C18 A:VGH205 4.0 51.0 0.5 C2 A:VGH205 4.0 46.1 0.5 C13 A:VGH205 4.0 51.0 0.5 CE2 A:PHE72 4.0 37.8 1.0 C15 A:VGH205 4.2 46.8 1.0 CG A:LEU9 4.2 35.4 1.0 CG1 A:VAL83 4.2 27.8 1.0 C19 A:VGH205 4.2 48.7 1.0 CB A:LEU9 4.4 27.5 1.0 C3 A:VGH205 4.5 49.7 0.5 C12 A:VGH205 4.5 49.7 0.5 CZ A:PHE72 4.6 34.1 1.0 CG2 A:VAL83 4.8 24.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of MTH1 in Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of MTH1 in Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:51.0 occ:0.50 CL2 A:VGH205 0.0 51.0 0.5 CL A:VGH205 0.2 51.1 0.5 C18 A:VGH205 1.7 47.5 0.5 C13 A:VGH205 1.7 47.5 0.5 C17 A:VGH205 2.7 47.6 0.5 C17 A:VGH205 2.7 47.6 0.5 C12 A:VGH205 2.7 46.1 0.5 C3 A:VGH205 2.7 46.1 0.5 C21 A:VGH205 2.8 50.0 1.0 F A:VGH205 2.9 42.4 0.5 CD2 A:LEU9 3.7 30.5 1.0 C1 A:VGH205 3.8 48.0 1.0 N22 A:VGH205 3.9 40.3 1.0 O27 A:VGH205 3.9 48.2 1.0 CE2 A:PHE72 3.9 37.8 1.0 C18 A:VGH205 4.0 51.0 0.5 C13 A:VGH205 4.0 51.0 0.5 C2 A:VGH205 4.0 46.1 0.5 C2 A:VGH205 4.0 46.1 0.5 CD1 A:LEU9 4.0 34.4 1.0 C15 A:VGH205 4.1 46.8 1.0 C19 A:VGH205 4.1 48.7 1.0 CG1 A:VAL83 4.2 27.8 1.0 CG A:LEU9 4.3 35.4 1.0 C3 A:VGH205 4.5 49.7 0.5 C12 A:VGH205 4.5 49.7 0.5 CZ A:PHE72 4.5 34.1 1.0 CB A:LEU9 4.6 27.5 1.0 CG2 A:VAL83 4.7 24.4 1.0 N23 A:VGH205 4.9 41.8 1.0 C4 A:VGH205 4.9 47.8 1.0 CD2 A:PHE72 4.9 43.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of MTH1 in Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of MTH1 in Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:64.2 occ:0.50 CL2 A:VGH205 0.0 64.2 0.5 CL A:VGH205 0.2 64.2 0.5 C18 A:VGH205 1.7 51.0 0.5 C13 A:VGH205 1.7 51.0 0.5 C12 A:VGH205 2.7 49.7 0.5 C3 A:VGH205 2.7 49.7 0.5 C17 A:VGH205 2.8 47.6 0.5 C17 A:VGH205 2.8 47.6 0.5 F A:VGH205 2.9 54.1 0.5 O27 A:VGH205 3.1 48.2 1.0 C21 A:VGH205 3.2 50.0 1.0 C4 A:VGH205 3.3 47.8 1.0 CE2 A:PHE27 3.3 49.6 1.0 C1 A:VGH205 3.4 48.0 1.0 C15 A:VGH205 3.6 46.8 1.0 CD2 A:PHE27 3.8 48.6 1.0 C2 A:VGH205 4.0 46.1 0.5 C2 A:VGH205 4.0 46.1 0.5 C18 A:VGH205 4.0 47.5 0.5 C13 A:VGH205 4.0 47.5 0.5 CZ2 A:TRP117 4.2 45.8 1.0 C6 A:VGH205 4.2 45.2 1.0 C14 A:VGH205 4.5 45.1 1.0 C12 A:VGH205 4.5 46.1 0.5 C3 A:VGH205 4.5 46.1 0.5 CZ A:PHE27 4.5 50.7 1.0 CE2 A:TRP117 4.6 45.3 1.0 O A:HOH301 4.6 41.9 1.0 NE1 A:TRP117 4.7 44.5 1.0 C16 A:VGH205 4.8 47.0 1.0 CH2 A:TRP117 4.9 41.9 1.0 C19 A:VGH205 5.0 48.7 1.0

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