Fluorine in PDB 8pfl: Crystal Structure of Wrn Helicase Domain in Complex with 3

All present enzymatic activity of Crystal Structure of Wrn Helicase Domain in Complex with 3:
3.6.4.12;

The structure of Crystal Structure of Wrn Helicase Domain in Complex with 3, PDB code: 8pfl was solved by C.Scheufler, M.Meyer, H.Moebitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.26 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.231, 87.484, 133.878, 90, 90, 90
R / Rfree (%)	19.7 / 22.6

The structure of Crystal Structure of Wrn Helicase Domain in Complex with 3 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Wrn Helicase Domain in Complex with 3 (pdb code 8pfl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Wrn Helicase Domain in Complex with 3, PDB code: 8pfl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Wrn Helicase Domain in Complex with 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Wrn Helicase Domain in Complex with 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2002 b:34.9 occ:1.00 F31 A:YH82002 0.0 34.9 1.0 C30 A:YH82002 1.3 32.7 1.0 F32 A:YH82002 2.0 34.7 1.0 F33 A:YH82002 2.1 33.3 1.0 C26 A:YH82002 2.3 28.3 1.0 C27 A:YH82002 2.9 26.1 1.0 NH1 A:ARG910 2.9 30.8 1.0 C25 A:YH82002 3.4 26.4 1.0 O A:ARG732 3.6 24.2 1.0 O A:ASP731 3.7 33.8 1.0 CZ A:ARG910 3.7 31.4 1.0 CB A:LEU735 4.2 22.7 1.0 C28 A:YH82002 4.2 24.7 1.0 O A:LEU735 4.2 25.6 1.0 CG A:ARG910 4.3 27.9 1.0 NH2 A:ARG910 4.3 30.7 1.0 O A:HOH2101 4.3 46.3 1.0 CD1 A:LEU737 4.4 26.2 1.0 CB A:ARG732 4.5 25.2 1.0 C A:ARG732 4.5 26.1 1.0 NE A:ARG910 4.5 32.5 1.0 CD1 A:LEU735 4.6 24.3 1.0 C24 A:YH82002 4.6 25.1 1.0 CD A:ARG910 4.7 29.4 1.0 CG A:LEU735 4.8 24.6 1.0 C A:ASP731 4.8 32.1 1.0 CG A:LEU737 4.8 25.1 1.0 C29 A:YH82002 4.9 24.4 1.0 CD2 A:LEU737 5.0 25.4 1.0 CB A:ARG910 5.0 26.4 1.0 CA A:ARG732 5.0 26.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Wrn Helicase Domain in Complex with 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Wrn Helicase Domain in Complex with 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2002 b:34.7 occ:1.00 F32 A:YH82002 0.0 34.7 1.0 C30 A:YH82002 1.3 32.7 1.0 F31 A:YH82002 2.0 34.9 1.0 F33 A:YH82002 2.1 33.3 1.0 C26 A:YH82002 2.4 28.3 1.0 C25 A:YH82002 2.7 26.4 1.0 CD1 A:LEU737 3.3 26.2 1.0 CD2 A:LEU737 3.4 25.4 1.0 C27 A:YH82002 3.6 26.1 1.0 CG A:LEU737 3.7 25.1 1.0 CD1 A:ILE852 4.0 21.3 1.0 C24 A:YH82002 4.1 25.1 1.0 CB A:LEU735 4.3 22.7 1.0 CD1 A:LEU735 4.4 24.3 1.0 NH1 A:ARG910 4.5 30.8 1.0 O A:LEU735 4.6 25.6 1.0 CG2 A:ILE913 4.7 27.0 1.0 C28 A:YH82002 4.8 24.7 1.0 C29 A:YH82002 5.0 24.4 1.0 CG A:LEU735 5.0 24.6 1.0 CZ A:ARG910 5.0 31.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Wrn Helicase Domain in Complex with 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Wrn Helicase Domain in Complex with 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2002 b:33.3 occ:1.00 F33 A:YH82002 0.0 33.3 1.0 C30 A:YH82002 1.3 32.7 1.0 F31 A:YH82002 2.1 34.9 1.0 F32 A:YH82002 2.1 34.7 1.0 C26 A:YH82002 2.3 28.3 1.0 C27 A:YH82002 3.0 26.1 1.0 C25 A:YH82002 3.3 26.4 1.0 CG A:ARG910 3.8 27.9 1.0 CD1 A:LEU737 3.8 26.2 1.0 CG2 A:ILE913 3.9 27.0 1.0 CA A:ARG910 4.0 25.1 1.0 CD2 A:LEU914 4.0 28.3 1.0 CB A:ILE913 4.1 26.9 1.0 NH1 A:ARG910 4.2 30.8 1.0 CG A:LEU914 4.2 27.3 1.0 CB A:ARG910 4.2 26.4 1.0 O A:ARG910 4.2 26.3 1.0 C28 A:YH82002 4.3 24.7 1.0 C24 A:YH82002 4.5 25.1 1.0 C A:ARG910 4.6 26.3 1.0 CZ A:ARG910 4.7 31.4 1.0 O A:ASP731 4.7 33.8 1.0 CD A:ARG910 4.8 29.4 1.0 CG1 A:ILE913 4.8 28.6 1.0 CG A:LEU737 4.9 25.1 1.0 CD1 A:LEU914 4.9 27.7 1.0 C29 A:YH82002 4.9 24.4 1.0 NE A:ARG910 5.0 32.5 1.0

H.Moebitz, M.Cortes-Cros, C.Scheufler, J.Hamon, R.Strang, M.Wartmann. A Wrn Inhibitor Shows Anti-Tumor Efficacy in Msi-High Tumor Models To Be Published 2024.
DOI: 10.1038/S41586-024-07350-Y