Zinc 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
Chlorine	(Cl)	4 atoms

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

Zinc binding site 1 out of 3 in the Crystal Structure of MTH1 in Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn201 b:27.7 occ:1.00 OD2 A:ASP82 2.0 23.8 1.0 ND1 A:HIS159 2.0 27.2 1.0 NE2 A:HIS161 2.0 25.1 1.0 NE2 A:HIS84 2.0 28.9 1.0 CG A:ASP82 2.8 25.7 1.0 CE1 A:HIS161 2.9 25.7 1.0 CE1 A:HIS84 2.9 28.8 1.0 CE1 A:HIS159 3.0 31.9 1.0 OD1 A:ASP82 3.0 26.1 1.0 CG A:HIS159 3.0 28.5 1.0 CD2 A:HIS161 3.1 25.9 1.0 CD2 A:HIS84 3.1 26.7 1.0 CB A:HIS159 3.4 28.4 1.0 CD1 A:LEU6 4.0 32.4 1.0 ND1 A:HIS161 4.1 22.7 1.0 NE2 A:HIS159 4.1 28.6 1.0 ND1 A:HIS84 4.1 28.4 1.0 CD2 A:HIS159 4.1 31.4 1.0 CG A:HIS161 4.2 23.6 1.0 CG A:HIS84 4.2 29.8 1.0 CB A:ASP82 4.2 26.9 1.0 OE1 A:GLN69 4.4 38.4 1.0 CD1 A:ILE45 4.8 32.6 1.0 CA A:HIS159 4.9 26.9 1.0

Zinc binding site 2 out of 3 in the Crystal Structure of MTH1 in Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn202 b:28.4 occ:1.00 NE2 A:HIS164 2.0 26.1 1.0 OE2 A:GLU41 2.0 30.4 1.0 OE1 A:GLU41 2.2 34.9 1.0 CD A:GLU41 2.4 28.5 1.0 CE1 A:HIS164 2.9 27.7 1.0 CD2 A:HIS164 3.1 27.2 1.0 CG A:GLU41 3.9 34.6 1.0 ND1 A:HIS164 4.0 26.6 1.0 CG A:HIS164 4.2 28.0 1.0 CB A:HIS163 4.3 26.9 1.0 O A:HOH337 4.6 35.3 1.0 CB A:GLU41 4.8 36.3 1.0 CA A:GLU41 4.9 37.4 1.0

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn206 b:47.6 occ:1.00 ND1 A:HIS65 2.1 39.8 1.0 SG A:CYS87 2.3 39.8 1.0 O A:HOH353 2.3 28.4 1.0 CE1 A:HIS65 2.8 40.2 1.0 CG A:HIS65 3.3 37.3 1.0 CB A:CYS87 3.4 28.9 1.0 C A:CYS87 3.6 30.6 1.0 O A:CYS87 3.7 29.2 1.0 N A:THR88 3.7 28.1 1.0 NZ A:LYS130 3.8 47.0 1.0 CB A:HIS65 3.9 31.3 1.0 CA A:CYS87 4.0 28.7 1.0 NE2 A:HIS65 4.0 41.2 1.0 CA A:THR88 4.1 34.4 1.0 CD2 A:HIS65 4.3 37.1 1.0 C A:THR88 4.6 35.2 1.0 CG1 A:VAL67 4.6 39.6 1.0 N A:CYS87 4.7 29.8 1.0 N A:ASP89 5.0 36.8 1.0

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