Fluorine in PDB 6eq7: MTH1 in Complex with Fragment 11

All present enzymatic activity of MTH1 in Complex with Fragment 11:
3.6.1.55; 3.6.1.56;

The structure of MTH1 in Complex with Fragment 11, PDB code: 6eq7 was solved by L.Wiedmer, P.Sledz, A.Caflisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.74 / 1.50
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.015, 60.592, 66.336, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.4

The binding sites of Fluorine atom in the MTH1 in Complex with Fragment 11 (pdb code 6eq7). 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 Fragment 11, PDB code: 6eq7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the MTH1 in Complex with Fragment 11


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 Fragment 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:9.3 occ:0.50 F12 A:BS8201 0.0 9.3 0.5 C07 A:BS8201 1.3 10.6 0.5 C11 A:BS8201 1.4 10.7 0.5 C08 A:BS8201 2.2 13.0 0.5 C06 A:BS8201 2.3 11.2 0.5 C10 A:BS8201 2.4 12.7 0.5 C06 A:BS8201 2.4 11.2 0.5 C05 A:BS8201 2.8 10.2 0.5 C05 A:BS8201 2.8 10.2 0.5 C13 A:BS8201 3.0 9.2 0.5 C13 A:BS8201 3.1 9.0 0.5 CD2 A:PHE72 3.2 8.9 1.0 SD A:MET81 3.3 15.7 1.0 N09 A:BS8201 3.5 13.3 0.5 CG2 A:VAL83 3.5 9.1 1.0 C11 A:BS8201 3.6 12.0 0.5 CE2 A:PHE72 3.6 9.3 1.0 N09 A:BS8201 3.6 13.7 0.5 C07 A:BS8201 3.6 12.4 0.5 CB A:MET81 3.8 10.4 1.0 C04 A:BS8201 3.9 9.5 0.5 C10 A:BS8201 4.0 14.6 0.5 O A:HOH442 4.0 21.8 1.0 C04 A:BS8201 4.0 9.5 0.5 CG A:PHE72 4.0 7.3 1.0 C08 A:BS8201 4.1 14.2 0.5 C14 A:BS8201 4.2 9.3 0.5 CG A:MET81 4.2 11.2 1.0 C14 A:BS8201 4.2 9.2 0.5 CB A:PHE72 4.4 9.0 1.0 CZ A:PHE72 4.7 8.4 1.0 N03 A:BS8201 4.7 8.7 0.5 F12 A:BS8201 4.8 13.1 0.5 CE2 A:PHE27 4.8 21.0 1.0 N03 A:BS8201 4.8 8.6 0.5 C16 A:BS8201 4.8 6.6 0.5 CE A:MET81 4.9 20.5 1.0 N15 A:BS8201 4.9 9.2 0.5 C16 A:BS8201 4.9 6.4 0.5 CB A:VAL83 4.9 7.1 1.0 O A:HOH480 5.0 27.8 1.0 CD1 A:PHE72 5.0 9.5 1.0 N15 A:BS8201 5.0 9.1 0.5

Fluorine binding site 2 out of 2 in the MTH1 in Complex with Fragment 11


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 Fragment 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:13.1 occ:0.50 F12 A:BS8201 0.0 13.1 0.5 C07 A:BS8201 1.3 12.4 0.5 C11 A:BS8201 1.4 12.0 0.5 C08 A:BS8201 2.2 14.2 0.5 C06 A:BS8201 2.4 11.2 0.5 C10 A:BS8201 2.4 14.6 0.5 C06 A:BS8201 2.4 11.2 0.5 C05 A:BS8201 2.8 10.2 0.5 C05 A:BS8201 2.9 10.2 0.5 NE1 A:TRP117 2.9 10.1 1.0 N03 A:BS8201 3.0 8.7 0.5 O A:HOH448 3.0 19.3 1.0 C04 A:BS8201 3.0 9.5 0.5 N03 A:BS8201 3.0 8.6 0.5 C04 A:BS8201 3.0 9.5 0.5 ND2 A:ASN33 3.1 16.3 1.0 O A:HOH484 3.3 19.2 1.0 N09 A:BS8201 3.4 13.7 0.5 O A:HOH417 3.5 31.5 1.0 CE2 A:TRP117 3.5 9.9 1.0 C11 A:BS8201 3.6 10.7 0.5 N09 A:BS8201 3.6 13.3 0.5 C07 A:BS8201 3.7 10.6 0.5 CD1 A:TRP117 3.7 8.4 1.0 CZ2 A:TRP117 3.8 12.4 1.0 C10 A:BS8201 4.0 12.7 0.5 C13 A:BS8201 4.0 9.2 0.5 C13 A:BS8201 4.0 9.0 0.5 O A:HOH442 4.0 21.8 1.0 C02 A:BS8201 4.1 8.1 0.5 C08 A:BS8201 4.1 13.0 0.5 C02 A:BS8201 4.1 8.0 0.5 C16 A:BS8201 4.2 6.6 0.5 C16 A:BS8201 4.2 6.4 0.5 CG A:ASN33 4.4 9.7 1.0 CE2 A:PHE27 4.4 21.0 1.0 CD2 A:TRP117 4.5 9.9 1.0 CG A:TRP117 4.6 9.7 1.0 CD2 A:PHE27 4.7 21.2 1.0 N17 A:BS8201 4.7 8.7 0.5 N17 A:BS8201 4.7 8.6 0.5 F12 A:BS8201 4.8 9.3 0.5 CA A:GLY28 4.8 18.4 1.0 C14 A:BS8201 4.9 9.3 0.5 O A:HOH480 4.9 27.8 1.0 C14 A:BS8201 4.9 9.2 0.5 N01 A:BS8201 4.9 7.9 0.5 N15 A:BS8201 4.9 9.2 0.5 N15 A:BS8201 5.0 9.1 0.5 N01 A:BS8201 5.0 7.8 0.5 CH2 A:TRP117 5.0 13.1 1.0

L.Wiedmer, C.Scharer, D.Spiliotopoulos, M.Hurzeler, P.Sledz, A.Caflisch. Ligand Retargeting By Binding Site Analogy. Eur.J.Med.Chem. V. 175 107 2019.
ISSN: ISSN 0223-5234
PubMed: 31077996
DOI: 10.1016/J.EJMECH.2019.04.037