Copper in PDB 6ehh: Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588

All present enzymatic activity of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588:
3.6.1.55; 3.6.1.56;

The structure of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588, PDB code: 6ehh was solved by R.Gustafsson, M.Narwal, A.-S.Jemth, I.Almlof, U.Warpman Berglund, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.673, 142.088, 58.750, 90.00, 107.52, 90.00
R / Rfree (%)	24.9 / 29.9

The structure of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	8 atoms

The binding sites of Copper atom in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 (pdb code 6ehh). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 4 binding sites of Copper where determined in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588, PDB code: 6ehh:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:25.0 occ:1.00 NE2 B:HIS90 2.1 26.8 1.0 NE2 B:HIS92 2.1 27.4 1.0 CD2 B:HIS92 3.0 27.0 1.0 CD2 B:HIS90 3.0 26.4 1.0 CE1 B:HIS90 3.1 26.5 1.0 CE1 B:HIS92 3.1 27.4 1.0 CG B:HIS92 4.1 26.9 1.0 CG B:HIS90 4.2 26.0 1.0 ND1 B:HIS90 4.2 26.3 1.0 ND1 B:HIS92 4.2 27.1 1.0 OD2 B:ASP62 5.0 33.4 1.0

Copper binding site 2 out of 4 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu202 b:25.0 occ:1.00 NE2 C:HIS92 2.1 29.1 1.0 NE2 C:HIS90 2.2 28.9 1.0 CD2 C:HIS90 3.0 29.0 1.0 CE1 C:HIS92 3.1 28.9 1.0 CD2 C:HIS92 3.1 29.0 1.0 CE1 C:HIS90 3.3 29.2 1.0 CG C:HIS90 4.2 29.1 1.0 ND1 C:HIS92 4.2 29.0 1.0 CG C:HIS92 4.2 28.8 1.0 ND1 C:HIS90 4.3 29.1 1.0

Copper binding site 3 out of 4 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu203 b:59.3 occ:1.00 OD2 C:ASP89 1.9 31.2 1.0 CG C:ASP89 2.8 31.1 1.0 CB C:ASP89 3.0 30.1 1.0 OD1 C:ASP89 4.0 32.0 1.0 CA C:ASP89 4.5 29.5 1.0 O2 C:GOL210 4.8 49.8 1.0

Copper binding site 4 out of 4 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu202 b:51.3 occ:1.00 NE2 D:HIS90 2.1 28.8 1.0 NE2 D:HIS92 2.2 28.6 1.0 CD2 D:HIS92 2.9 28.5 1.0 CD2 D:HIS90 3.0 28.7 1.0 CE1 D:HIS90 3.1 28.6 1.0 CE1 D:HIS92 3.3 28.7 1.0 CG D:HIS92 4.1 28.2 1.0 ND1 D:HIS90 4.2 28.6 1.0 CG D:HIS90 4.2 28.6 1.0 O D:HOH326 4.3 21.9 1.0 ND1 D:HIS92 4.3 29.0 1.0 OD2 D:ASP62 4.6 28.7 1.0

M.Narwal, A.S.Jemth, R.Gustafsson, I.Almlof, U.Warpman Berglund, T.Helleday, P.Stenmark. Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity. Biochemistry V. 57 593 2018.
ISSN: ISSN 1520-4995
PubMed: 29281266
DOI: 10.1021/ACS.BIOCHEM.7B01163