Chlorine in PDB 8a0s: MTH1 in Complex with TH013350

All present enzymatic activity of MTH1 in Complex with TH013350:
3.6.1.55; 3.6.1.56;

The structure of MTH1 in Complex with TH013350, PDB code: 8a0s was solved by H.Liu, E.Scaletti, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.07 / 1.40
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.045, 60.482, 66.021, 90, 90, 90
R / Rfree (%)	18 / 21.2

The binding sites of Chlorine atom in the MTH1 in Complex with TH013350 (pdb code 8a0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the MTH1 in Complex with TH013350, PDB code: 8a0s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the MTH1 in Complex with TH013350


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MTH1 in Complex with TH013350 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:29.2 occ:0.50 CL13 A:KOX201 0.0 29.2 0.5 C08 A:KOX202 1.7 17.2 0.5 C12 A:KOX201 1.8 25.0 0.5 C09 A:KOX202 2.3 17.6 0.5 C11 A:KOX201 2.7 24.0 0.5 C07 A:KOX201 2.8 23.5 0.5 C07 A:KOX202 2.8 18.6 0.5 N03 A:KOX201 2.9 17.1 0.5 C06 A:KOX201 3.0 21.9 0.5 N03 A:KOX202 3.1 18.2 0.5 S05 A:KOX201 3.2 20.5 0.5 C04 A:KOX201 3.3 15.5 0.5 C06 A:KOX202 3.5 19.9 0.5 C10 A:KOX202 3.5 18.3 0.5 C04 A:KOX202 3.6 15.7 0.5 CD2 A:LEU9 3.7 13.5 1.0 C02 A:KOX202 3.8 16.4 0.5 C02 A:KOX201 3.9 14.8 0.5 S05 A:KOX202 3.9 18.6 0.5 CG1 A:VAL83 3.9 11.4 1.0 C12 A:KOX202 3.9 18.2 0.5 C10 A:KOX201 4.0 23.1 0.5 CD1 A:LEU9 4.0 12.6 1.0 C08 A:KOX201 4.1 22.6 0.5 O01 A:KOX202 4.1 16.7 0.5 CE2 A:PHE72 4.1 14.6 1.0 ND2 A:ASN33 4.1 16.2 1.0 CG2 A:VAL83 4.2 10.2 1.0 C11 A:KOX202 4.2 19.1 0.5 O01 A:KOX201 4.2 14.1 0.5 CG A:LEU9 4.3 12.5 1.0 CB A:LEU9 4.4 10.6 1.0 C14 A:KOX201 4.5 16.1 0.5 C09 A:KOX201 4.5 23.9 0.5 CB A:VAL83 4.6 10.5 1.0 C14 A:KOX202 4.6 16.5 0.5 N16 A:KOX202 4.7 15.8 0.5 CD2 A:PHE72 4.9 14.6 1.0 N16 A:KOX201 4.9 14.1 0.5 CZ A:PHE72 4.9 12.2 1.0 CE A:MET81 5.0 17.0 1.0

Chlorine binding site 2 out of 2 in the MTH1 in Complex with TH013350


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MTH1 in Complex with TH013350 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:19.5 occ:0.50 CL13 A:KOX202 0.0 19.5 0.5 C12 A:KOX202 1.8 18.2 0.5 C08 A:KOX201 1.8 22.6 0.5 C09 A:KOX201 2.6 23.9 0.5 C11 A:KOX202 2.7 19.1 0.5 C07 A:KOX202 2.7 18.6 0.5 C07 A:KOX201 2.8 23.5 0.5 C06 A:KOX202 3.0 19.9 0.5 C06 A:KOX201 3.2 21.9 0.5 S05 A:KOX202 3.7 18.6 0.5 CD2 A:PHE27 3.7 25.4 1.0 S05 A:KOX201 3.8 20.5 0.5 O A:PHE27 3.9 31.8 1.0 C10 A:KOX201 3.9 23.1 0.5 C10 A:KOX202 4.0 18.3 0.5 O A:HOH423 4.0 34.3 1.0 C12 A:KOX201 4.0 25.0 0.5 C08 A:KOX202 4.0 17.2 0.5 CB A:PHE27 4.2 26.7 1.0 CE A:MET81 4.2 17.0 1.0 CG A:PHE27 4.4 27.5 1.0 C11 A:KOX201 4.4 24.0 0.5 C09 A:KOX202 4.5 17.6 0.5 C A:PHE27 4.6 26.4 1.0 O A:HOH400 4.7 33.4 1.0 CE2 A:PHE27 4.7 27.9 1.0 CA A:PHE27 5.0 25.8 1.0

H.Liu, E.Scaletti, P.Stenmark. MTH1 in Complex with TH013350 To Be Published.