Fluorine in PDB 9rus: Structure of Wrn in Complex with Atpgs and Compound 3

All present enzymatic activity of Structure of Wrn in Complex with Atpgs and Compound 3:
5.6.2.4;

The structure of Structure of Wrn in Complex with Atpgs and Compound 3, PDB code: 9rus was solved by C.T.Fletcher, P.Rucktooa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.32 / 2.19
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.173, 91.173, 242.126, 90, 90, 90
R / Rfree (%)	26.7 / 29.8

The structure of Structure of Wrn in Complex with Atpgs and Compound 3 also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Fluorine atom in the Structure of Wrn in Complex with Atpgs and Compound 3 (pdb code 9rus). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Wrn in Complex with Atpgs and Compound 3, PDB code: 9rus:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Wrn in Complex with Atpgs and Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Wrn in Complex with Atpgs and Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:45.0 occ:0.15 F1 A:GQP1002 0.0 45.0 0.1 F1 A:GQP1002 0.7 26.6 0.3 C12 A:GQP1002 1.3 26.6 0.3 C12 A:GQP1002 1.4 44.9 0.1 C11 A:GQP1002 1.9 26.7 0.3 C11 A:GQP1002 2.3 44.9 0.1 C13 A:GQP1002 2.3 44.9 0.1 CE A:MET845 2.4 53.1 0.5 C13 A:GQP1002 2.5 26.6 0.3 CZ A:PHE917 3.0 53.5 0.5 CE2 A:PHE917 3.1 53.6 0.5 O A:MET845 3.1 48.1 0.5 O A:ILE913 3.1 41.7 0.5 C10 A:GQP1002 3.2 26.9 0.3 CB A:MET845 3.3 50.2 0.5 CG2 A:ILE913 3.4 41.8 0.5 CE A:MET845 3.6 47.3 0.5 C10 A:GQP1002 3.6 44.9 0.1 C14 A:GQP1002 3.6 45.0 0.1 CB A:HIS916 3.6 48.4 0.5 C14 A:GQP1002 3.6 26.9 0.3 CD2 A:HIS916 3.7 51.5 0.5 C A:MET845 3.7 48.0 0.5 CG A:MET845 3.7 52.0 0.5 CA A:ILE913 3.8 41.7 0.5 SD A:MET845 3.8 55.4 0.5 CG2 A:ILE913 3.8 42.9 0.5 CE1 A:PHE917 3.8 53.9 0.5 CG A:HIS916 3.8 50.5 0.5 CB A:MET845 3.9 48.0 0.5 C A:ILE913 3.9 41.7 0.5 C9 A:GQP1002 3.9 27.1 0.3 CD2 A:PHE917 4.0 52.9 0.5 CB A:ILE913 4.0 41.7 0.5 CB A:TYR849 4.1 43.4 0.5 O A:MET845 4.1 49.4 0.5 C9 A:GQP1002 4.1 45.0 0.1 CA A:ILE913 4.1 42.7 0.5 SD A:MET845 4.1 47.8 0.5 CG1 A:ILE913 4.2 43.7 0.5 CB A:HIS916 4.2 53.2 0.5 CB A:ILE913 4.2 42.8 0.5 O A:ILE913 4.2 43.3 0.5 CA A:MET845 4.3 49.8 0.5 C A:MET845 4.4 49.4 0.5 CA A:MET845 4.4 48.3 0.5 N A:GLU846 4.4 47.4 0.5 O A:HIS916 4.5 52.5 0.5 CG1 A:ILE913 4.5 42.7 0.5 CD1 A:PHE917 4.5 52.9 0.5 CG A:TYR849 4.6 44.0 0.5 CG A:MET845 4.6 48.9 0.5 CA A:GLU846 4.6 47.2 0.5 CG A:PHE917 4.6 52.1 0.5 C A:ILE913 4.7 43.3 0.5 NE2 A:HIS916 4.7 52.9 0.5 ND1 A:HIS916 4.9 52.7 0.5 CA A:HIS916 4.9 48.1 0.5 CG A:HIS916 5.0 56.3 0.5

Fluorine binding site 2 out of 2 in the Structure of Wrn in Complex with Atpgs and Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Wrn in Complex with Atpgs and Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:26.6 occ:0.31 F1 A:GQP1002 0.0 26.6 0.3 F1 A:GQP1002 0.7 45.0 0.1 C12 A:GQP1002 1.4 26.6 0.3 C12 A:GQP1002 1.7 44.9 0.1 C13 A:GQP1002 2.3 44.9 0.1 C13 A:GQP1002 2.3 26.6 0.3 C11 A:GQP1002 2.3 26.7 0.3 CE A:MET845 2.5 53.1 0.5 CG2 A:ILE913 2.7 41.8 0.5 O A:ILE913 2.8 41.7 0.5 C11 A:GQP1002 2.9 44.9 0.1 CE2 A:PHE917 3.0 53.6 0.5 CG2 A:ILE913 3.1 42.9 0.5 CZ A:PHE917 3.1 53.5 0.5 CA A:ILE913 3.3 41.7 0.5 C A:ILE913 3.4 41.7 0.5 O A:MET845 3.4 48.1 0.5 CB A:ILE913 3.4 41.7 0.5 CB A:ILE913 3.6 42.8 0.5 C14 A:GQP1002 3.6 26.9 0.3 C10 A:GQP1002 3.6 26.9 0.3 CA A:ILE913 3.6 42.7 0.5 CG1 A:ILE913 3.7 43.7 0.5 C14 A:GQP1002 3.7 45.0 0.1 CB A:TYR849 3.8 43.4 0.5 CD2 A:HIS916 3.8 51.5 0.5 O A:ILE913 3.8 43.3 0.5 CE A:MET845 3.8 47.3 0.5 CD2 A:PHE917 3.9 52.9 0.5 CB A:MET845 3.9 50.2 0.5 CB A:HIS916 4.0 48.4 0.5 CG1 A:ILE913 4.0 42.7 0.5 CE1 A:PHE917 4.1 53.9 0.5 C10 A:GQP1002 4.1 44.9 0.1 SD A:MET845 4.1 55.4 0.5 C9 A:GQP1002 4.1 27.1 0.3 CG A:HIS916 4.1 50.5 0.5 C A:MET845 4.2 48.0 0.5 C A:ILE913 4.2 43.3 0.5 CG A:TYR849 4.2 44.0 0.5 CG A:MET845 4.3 52.0 0.5 SD A:MET845 4.3 47.8 0.5 O A:MET845 4.4 49.4 0.5 CB A:MET845 4.4 48.0 0.5 C9 A:GQP1002 4.4 45.0 0.1 CB A:HIS916 4.4 53.2 0.5 CD1 A:ILE913 4.5 44.9 0.5 CD1 A:TYR849 4.5 44.6 0.5 O A:HIS916 4.6 52.5 0.5 N A:LEU914 4.6 41.7 0.5 N A:ILE913 4.7 41.9 0.5 CG A:PHE917 4.7 52.1 0.5 CD1 A:PHE917 4.7 52.9 0.5 CA A:MET845 4.8 49.8 0.5 N A:ILE913 4.8 42.3 0.5 C A:MET845 4.8 49.4 0.5 CA A:MET845 4.9 48.3 0.5 CD2 A:TYR849 4.9 44.8 0.5 NE2 A:HIS916 4.9 52.9 0.5 N A:GLU846 4.9 47.4 0.5 CD1 A:ILE913 4.9 44.0 0.5

G.M.T.Smith, L.Aithani, C.E.Barrett, A.O.Bucher, C.D.O.Cooper, S.L.Degorce, A.S.Dore, C.T.Fletcher, S.Huber, R.Huckvale, A.J.Kennedy, A.A.Mornement, M.Pickworth, P.Rucktooa, C.C.G.Scully, S.E.Skerratt. Ai-Assisted Delivery of Novel Covalent Wrn Inhibitors From A Non-Covalent Fragment Screen. Bioorg.Med.Chem.Lett. 30421 2025.
ISSN: ESSN 1464-3405
PubMed: 41038585
DOI: 10.1016/J.BMCL.2025.130421