Fluorine in PDB 5anv: MTH1 in Complex with Compound 15

All present enzymatic activity of MTH1 in Complex with Compound 15:
3.6.1.55; 3.6.1.56;

The structure of MTH1 in Complex with Compound 15, PDB code: 5anv was solved by J.A.Read, J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.58 / 1.16
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	60.390, 66.090, 36.160, 90.00, 90.00, 90.00
R / Rfree (%)	20.37 / 21.14

The structure of MTH1 in Complex with Compound 15 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the MTH1 in Complex with Compound 15 (pdb code 5anv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the MTH1 in Complex with Compound 15, PDB code: 5anv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the MTH1 in Complex with Compound 15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of MTH1 in Complex with Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1157 b:15.9 occ:0.50 F A:RGJ1157 0.0 15.9 0.5 C12 A:RGJ1157 1.3 20.2 0.5 C16 A:RGJ1157 1.4 18.5 0.5 C13 A:RGJ1157 2.3 23.1 0.5 C15 A:RGJ1157 2.3 22.1 0.5 C11 A:RGJ1157 2.4 19.7 1.0 C10 A:RGJ1157 2.8 15.0 1.0 N2 A:RGJ1157 2.8 17.6 1.0 C9 A:RGJ1157 2.9 14.1 1.0 C8 A:RGJ1157 3.2 16.8 1.0 C14 A:RGJ1157 3.6 25.7 1.0 C16 A:RGJ1157 3.6 26.4 0.5 C12 A:RGJ1157 3.6 21.1 0.5 C2 A:RGJ1157 3.6 16.0 1.0 C4 A:RGJ1157 3.7 13.9 1.0 CE2 A:PHE72 3.8 16.0 1.0 CD2 A:LEU9 3.8 14.5 1.0 CG1 A:VAL83 4.0 11.3 1.0 C13 A:RGJ1157 4.1 24.3 0.5 C15 A:RGJ1157 4.1 26.7 0.5 C7 A:RGJ1157 4.1 18.0 1.0 CD1 A:LEU9 4.1 14.3 1.0 CG2 A:VAL83 4.2 11.6 1.0 C3 A:RGJ1157 4.3 16.2 1.0 N1 A:RGJ1157 4.3 13.2 1.0 CG A:LEU9 4.4 12.4 1.0 C1 A:RGJ1157 4.5 16.0 1.0 CB A:LEU9 4.5 11.4 1.0 CD2 A:PHE72 4.5 14.7 1.0 C5 A:RGJ1157 4.5 14.9 1.0 CZ A:PHE72 4.6 13.5 1.0 CB A:VAL83 4.6 11.0 1.0 CE A:MET81 4.6 17.2 1.0 C6 A:RGJ1157 4.7 16.9 1.0 F A:RGJ1157 4.7 32.6 0.5 O A:RGJ1157 4.7 15.0 1.0 O1 A:RGJ1157 5.0 18.9 1.0

Fluorine binding site 2 out of 2 in the MTH1 in Complex with Compound 15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of MTH1 in Complex with Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1157 b:32.6 occ:0.50 F A:RGJ1157 0.0 32.6 0.5 C12 A:RGJ1157 1.3 21.1 0.5 C16 A:RGJ1157 1.4 26.4 0.5 C13 A:RGJ1157 2.3 24.3 0.5 C15 A:RGJ1157 2.3 26.7 0.5 C11 A:RGJ1157 2.3 19.7 1.0 OD1 A:ASN33 2.7 49.4 1.0 N2 A:RGJ1157 2.7 17.6 1.0 O A:HOH2031 2.8 39.8 1.0 CG A:ASN33 3.3 47.4 1.0 CB A:ASN33 3.6 21.2 1.0 C14 A:RGJ1157 3.6 25.7 1.0 C16 A:RGJ1157 3.6 18.5 0.5 C12 A:RGJ1157 3.6 20.2 0.5 O A:GLY34 4.0 13.3 1.0 C10 A:RGJ1157 4.0 15.0 1.0 C13 A:RGJ1157 4.1 23.1 0.5 C15 A:RGJ1157 4.1 22.1 0.5 ND2 A:ASN33 4.2 38.3 1.0 O A:RGJ1157 4.3 15.0 1.0 CD1 A:LEU9 4.4 14.3 1.0 C8 A:RGJ1157 4.5 16.8 1.0 F A:RGJ1157 4.7 15.9 0.5 C9 A:RGJ1157 4.7 14.1 1.0 CA A:ASN33 5.0 15.3 1.0 CD A:LYS23 5.0 26.7 1.0

J.G.Kettle, H.Alwan, M.Bista, J.Breed, N.L.Davies, K.Eckersley, S.Fillery, K.M.Foote, L.Goodwin, D.R.Jones, H.Kack, A.Lau, J.W.Nissink, J.Read, J.S.Scott, B.Taylor, G.Walker, L.Wissler, M.Wylot. Potent and Selective Inhibitors of MTH1 Probe Its Role in Cancer Cell Survival. J.Med.Chem. V. 59 2346 2016.
ISSN: ISSN 0022-2623
PubMed: 26878898
DOI: 10.1021/ACS.JMEDCHEM.5B01760