Zinc in PDB 6aa4: Crystal Structure of MTH1 in Complex with Alpha-Mangostin (Cocktail No. 9)

All present enzymatic activity of Crystal Structure of MTH1 in Complex with Alpha-Mangostin (Cocktail No. 9):
3.6.1.55; 3.6.1.56;

The structure of Crystal Structure of MTH1 in Complex with Alpha-Mangostin (Cocktail No. 9), PDB code: 6aa4 was solved by T.Yokoyama, R.Kitakami, M.Mizuguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.37 / 1.90
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.796, 66.796, 140.598, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 24.4

The binding sites of Zinc atom in the Crystal Structure of MTH1 in Complex with Alpha-Mangostin (Cocktail No. 9) (pdb code 6aa4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of MTH1 in Complex with Alpha-Mangostin (Cocktail No. 9), PDB code: 6aa4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of MTH1 in Complex with Alpha-Mangostin (Cocktail No. 9)


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 Alpha-Mangostin (Cocktail No. 9) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:28.9 occ:1.00 OD2 A:ASP82 2.0 31.1 1.0 NE2 A:HIS84 2.0 31.1 1.0 ND1 A:HIS159 2.0 32.0 1.0 NE2 A:HIS161 2.0 26.6 1.0 CG A:ASP82 2.8 30.9 1.0 CE1 A:HIS84 2.9 31.1 1.0 OD1 A:ASP82 2.9 26.9 1.0 CE1 A:HIS161 3.0 27.8 1.0 CE1 A:HIS159 3.0 30.7 1.0 CG A:HIS159 3.1 30.7 1.0 CD2 A:HIS161 3.1 31.5 1.0 CD2 A:HIS84 3.1 29.7 1.0 CB A:HIS159 3.4 31.5 1.0 CD1 A:LEU6 3.8 31.1 1.0 ND1 A:HIS84 4.1 29.2 1.0 ND1 A:HIS161 4.1 30.4 1.0 NE2 A:HIS159 4.1 32.4 1.0 CD2 A:HIS159 4.2 33.4 1.0 CG A:HIS84 4.2 28.5 1.0 CG A:HIS161 4.2 30.3 1.0 CB A:ASP82 4.2 30.4 1.0 OE1 A:GLN69 4.4 37.7 1.0 CD1 A:ILE45 4.8 36.3 1.0 CA A:HIS159 5.0 30.2 1.0 O A:HOH353 5.0 34.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of MTH1 in Complex with Alpha-Mangostin (Cocktail No. 9)


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 Alpha-Mangostin (Cocktail No. 9) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn202 b:31.9 occ:1.00 NE2 A:HIS164 2.0 30.7 1.0 OE1 A:GLU41 2.0 33.4 1.0 OE2 A:GLU41 2.2 41.2 1.0 CD A:GLU41 2.4 36.4 1.0 CE1 A:HIS164 2.9 33.3 1.0 CD2 A:HIS164 3.1 33.7 1.0 CG A:GLU41 4.0 37.5 1.0 O A:HOH305 4.0 34.2 1.0 ND1 A:HIS164 4.0 30.7 1.0 O A:HOH313 4.2 42.1 1.0 CG A:HIS164 4.2 31.2 1.0 CB A:HIS163 4.3 31.1 1.0 CB A:GLU41 4.9 34.4 1.0 CA A:GLU41 5.0 33.1 1.0

T.Yokoyama, R.Kitakami, M.Mizuguchi. Discovery of A New Class of MTH1 Inhibitor By X-Ray Crystallographic Screening. Eur J Med Chem V. 167 153 2019.
ISSN: ISSN 1768-3254
PubMed: 30771603
DOI: 10.1016/J.EJMECH.2019.02.011