Fluorine in PDB 6eq4: MTH1 in Complex with Fragment 8

All present enzymatic activity of MTH1 in Complex with Fragment 8:
3.6.1.55; 3.6.1.56;

The structure of MTH1 in Complex with Fragment 8, PDB code: 6eq4 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)	35.89 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	60.673, 65.939, 35.887, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 18.7

The binding sites of Fluorine atom in the MTH1 in Complex with Fragment 8 (pdb code 6eq4). 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 8, PDB code: 6eq4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the MTH1 in Complex with Fragment 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:15.0 occ:0.50 F16 A:BSW201 0.0 15.0 0.5 C11 A:BSW201 1.2 14.1 0.5 C15 A:BSW201 1.4 12.5 0.5 C10 A:BSW201 2.3 12.1 0.5 C12 A:BSW201 2.3 15.4 0.5 C14 A:BSW201 2.4 16.9 0.5 C10 A:BSW201 2.4 12.2 0.5 C06 A:BSW201 2.8 10.3 0.5 C06 A:BSW201 2.9 10.1 0.5 C05 A:BSW201 2.9 11.1 0.5 C01 A:BSW201 3.0 12.4 0.5 O A:HOH427 3.0 20.7 1.0 C05 A:BSW201 3.0 11.1 0.5 C01 A:BSW201 3.1 12.5 0.5 ND2 A:ASN33 3.1 18.1 1.0 NE1 A:TRP117 3.2 9.0 1.0 C15 A:BSW201 3.5 11.8 0.5 N13 A:BSW201 3.5 15.5 0.5 N13 A:BSW201 3.6 16.2 0.5 C11 A:BSW201 3.7 13.3 0.5 CE2 A:TRP117 3.7 9.3 1.0 O A:HOH540 3.8 22.3 1.0 C07 A:BSW201 3.9 10.1 0.5 CD1 A:TRP117 3.9 8.4 1.0 C07 A:BSW201 3.9 10.1 0.5 C14 A:BSW201 4.0 15.6 0.5 CZ2 A:TRP117 4.1 11.2 1.0 C12 A:BSW201 4.2 15.9 0.5 C04 A:BSW201 4.2 7.6 0.5 C04 A:BSW201 4.2 7.6 0.5 C02 A:BSW201 4.2 11.5 0.5 C02 A:BSW201 4.2 11.5 0.5 CG A:ASN33 4.4 9.9 1.0 CE2 A:PHE27 4.5 21.8 1.0 F16 A:BSW201 4.7 13.1 0.5 CD2 A:PHE27 4.7 22.7 1.0 O A:HOH523 4.7 28.9 1.0 CD2 A:TRP117 4.7 7.6 1.0 O A:HOH546 4.7 32.0 1.0 N03 A:BSW201 4.7 9.5 0.5 N03 A:BSW201 4.8 9.4 0.5 CG A:TRP117 4.8 7.4 1.0 O A:HOH501 4.8 26.5 1.0 C08 A:BSW201 4.8 10.4 0.5 C08 A:BSW201 4.8 10.4 0.5 N09 A:BSW201 5.0 8.9 0.5 N09 A:BSW201 5.0 9.0 0.5 O A:HOH529 5.0 38.9 1.0 O A:HOH419 5.0 26.5 1.0

Fluorine binding site 2 out of 2 in the MTH1 in Complex with Fragment 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:13.1 occ:0.50 F16 A:BSW201 0.0 13.1 0.5 C11 A:BSW201 1.1 13.3 0.5 C15 A:BSW201 1.4 11.8 0.5 C12 A:BSW201 2.2 15.9 0.5 C10 A:BSW201 2.3 12.2 0.5 C10 A:BSW201 2.4 12.1 0.5 C14 A:BSW201 2.4 15.6 0.5 C06 A:BSW201 2.8 10.1 0.5 C06 A:BSW201 2.9 10.3 0.5 C07 A:BSW201 3.1 10.1 0.5 C07 A:BSW201 3.1 10.1 0.5 CD2 A:PHE72 3.2 8.1 1.0 SD A:MET81 3.3 15.7 1.0 N13 A:BSW201 3.4 16.2 0.5 C15 A:BSW201 3.5 12.5 0.5 CG2 A:VAL83 3.5 8.1 1.0 N13 A:BSW201 3.6 15.5 0.5 CB A:MET81 3.7 9.2 1.0 C11 A:BSW201 3.7 14.1 0.5 CE2 A:PHE72 3.8 8.2 1.0 C14 A:BSW201 3.9 16.9 0.5 CG A:PHE72 4.0 6.1 1.0 C05 A:BSW201 4.0 11.1 0.5 C05 A:BSW201 4.0 11.1 0.5 CG A:MET81 4.1 10.2 1.0 C12 A:BSW201 4.1 15.4 0.5 C08 A:BSW201 4.2 10.4 0.5 C08 A:BSW201 4.3 10.4 0.5 CB A:PHE72 4.3 7.9 1.0 F16 A:BSW201 4.7 15.0 0.5 CE2 A:PHE27 4.7 21.8 1.0 CZ A:PHE72 4.8 7.4 1.0 C01 A:BSW201 4.9 12.4 0.5 C01 A:BSW201 4.9 12.5 0.5 CB A:VAL83 4.9 7.1 1.0 CE A:MET81 4.9 23.4 1.0 C04 A:BSW201 4.9 7.6 0.5 CE2 A:PHE74 4.9 11.5 1.0 C04 A:BSW201 5.0 7.6 0.5 CD1 A:PHE72 5.0 7.6 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