Chlorine in PDB 5mzg: Crystal Structure of Mouse MTH1 in Complex with TH588

All present enzymatic activity of Crystal Structure of Mouse MTH1 in Complex with TH588:
3.6.1.55; 3.6.1.56;

The structure of Crystal Structure of Mouse MTH1 in Complex with TH588, PDB code: 5mzg was solved by M.Narwal, A.-S.Jemth, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.60 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.006, 67.708, 123.133, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.9

The binding sites of Chlorine atom in the Crystal Structure of Mouse MTH1 in Complex with TH588 (pdb code 5mzg). 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 Mouse MTH1 in Complex with TH588, PDB code: 5mzg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Mouse MTH1 in Complex with TH588


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 Mouse MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:31.5 occ:1.00 CL1 A:2GE201 0.0 31.5 1.0 C09 A:2GE201 1.8 23.3 1.0 C11 A:2GE201 2.7 21.2 1.0 C08 A:2GE201 2.7 23.2 1.0 CL2 A:2GE201 3.1 25.4 1.0 O A:HOH388 3.3 39.6 1.0 O A:HOH393 3.5 39.0 1.0 O3 A:SO4202 3.7 45.7 1.0 CD2 A:PHE27 3.9 27.1 1.0 C05 A:2GE201 4.0 19.1 1.0 C07 A:2GE201 4.0 20.4 1.0 CE2 A:TYR7 4.2 27.6 1.0 CE A:MET81 4.2 34.2 1.0 CD2 A:TYR7 4.2 24.2 1.0 NZ A:LYS23 4.2 32.2 1.0 O A:HOH384 4.5 44.3 1.0 C06 A:2GE201 4.5 19.7 1.0 O A:PHE27 4.6 24.8 1.0 CE2 A:PHE27 4.6 28.5 1.0 CB A:PHE27 4.8 27.1 1.0 CG A:PHE27 4.8 27.3 1.0 S A:SO4202 4.9 54.6 1.0 O4 A:SO4202 5.0 50.5 1.0 O A:HOH365 5.0 22.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Mouse MTH1 in Complex with TH588


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 Mouse MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:25.4 occ:1.00 CL2 A:2GE201 0.0 25.4 1.0 C11 A:2GE201 1.7 21.2 1.0 C05 A:2GE201 2.7 19.1 1.0 C09 A:2GE201 2.7 23.3 1.0 C04 A:2GE201 3.0 19.0 1.0 CL1 A:2GE201 3.1 31.5 1.0 C13 A:2GE201 3.1 18.0 1.0 CE2 A:PHE27 3.5 28.5 1.0 NE1 A:TRP117 3.6 18.4 1.0 CD2 A:PHE27 3.6 27.1 1.0 CZ2 A:TRP117 3.7 16.7 1.0 CE2 A:TRP117 3.7 17.4 1.0 O A:HOH365 3.7 22.0 1.0 CE A:MET81 3.9 34.2 1.0 C06 A:2GE201 4.0 19.7 1.0 C08 A:2GE201 4.0 23.2 1.0 C18 A:2GE201 4.1 19.9 1.0 N03 A:2GE201 4.1 18.1 1.0 C14 A:2GE201 4.3 18.6 1.0 C07 A:2GE201 4.5 20.4 1.0 CD1 A:TRP117 4.5 17.7 1.0 CH2 A:TRP117 4.6 17.1 1.0 O3 A:SO4202 4.7 45.7 1.0 ND2 A:ASN33 4.7 18.3 1.0 CD2 A:TRP117 4.7 16.8 1.0 O A:PHE27 4.8 24.8 1.0 C16 A:2GE201 4.8 19.8 1.0 CZ A:PHE27 4.8 28.8 1.0 CG A:PHE27 4.9 27.3 1.0 SD A:MET81 4.9 37.1 1.0 C02 A:2GE201 5.0 18.3 1.0 N15 A:2GE201 5.0 18.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Mouse MTH1 in Complex with TH588


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 Mouse MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:27.2 occ:1.00 CL1 B:2GE201 0.0 27.2 1.0 C09 B:2GE201 1.7 21.4 1.0 C11 B:2GE201 2.7 19.2 1.0 C08 B:2GE201 2.7 20.0 1.0 CL2 B:2GE201 3.0 22.5 1.0 O3 B:SO4202 3.7 42.5 1.0 O2 B:SO4202 3.8 55.6 1.0 NZ B:LYS23 3.9 29.7 1.0 C05 B:2GE201 4.0 17.9 1.0 C07 B:2GE201 4.0 20.4 1.0 CE2 B:TYR7 4.0 28.6 1.0 CD2 B:TYR7 4.1 26.7 1.0 CD2 B:PHE27 4.3 23.3 1.0 S B:SO4202 4.4 51.4 1.0 C06 B:2GE201 4.5 17.8 1.0 O B:PHE27 4.7 21.9 1.0 SD B:MET81 4.7 44.9 1.0 O B:HOH314 4.9 21.0 1.0 CZ B:TYR7 4.9 29.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Mouse MTH1 in Complex with TH588


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 Mouse MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:22.5 occ:1.00 CL2 B:2GE201 0.0 22.5 1.0 C11 B:2GE201 1.7 19.2 1.0 C09 B:2GE201 2.7 21.4 1.0 C05 B:2GE201 2.7 17.9 1.0 CL1 B:2GE201 3.0 27.2 1.0 C04 B:2GE201 3.2 16.8 1.0 C13 B:2GE201 3.2 16.5 1.0 NE1 B:TRP117 3.6 18.1 1.0 CD2 B:PHE27 3.7 23.3 1.0 CZ2 B:TRP117 3.7 20.3 1.0 CE2 B:PHE27 3.7 23.3 1.0 O B:HOH314 3.7 21.0 1.0 CE2 B:TRP117 3.8 19.2 1.0 C08 B:2GE201 4.0 20.0 1.0 C06 B:2GE201 4.0 17.8 1.0 C18 B:2GE201 4.0 18.4 1.0 SD B:MET81 4.2 44.9 1.0 N03 B:2GE201 4.3 17.7 1.0 C14 B:2GE201 4.4 16.6 1.0 O3 B:SO4202 4.5 42.5 1.0 C07 B:2GE201 4.5 20.4 1.0 CD1 B:TRP117 4.6 18.2 1.0 CH2 B:TRP117 4.7 19.7 1.0 O B:PHE27 4.8 21.9 1.0 C16 B:2GE201 4.8 18.6 1.0 CD2 B:TRP117 4.8 18.3 1.0 CE B:MET81 4.9 38.7 1.0 ND2 B:ASN33 4.9 17.7 1.0 CG B:PHE27 4.9 22.8 1.0 CZ B:PHE27 5.0 24.0 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