Chlorine in PDB 8pfo: Crystal Structure of Wrn Helicase Domain in Complex with HRO761

All present enzymatic activity of Crystal Structure of Wrn Helicase Domain in Complex with HRO761:
3.6.4.12;

The structure of Crystal Structure of Wrn Helicase Domain in Complex with HRO761, PDB code: 8pfo 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)	29.85 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.179, 87.418, 133.776, 90, 90, 90
R / Rfree (%)	20.7 / 24.8

The structure of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Fluorine	(F)	6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761 (pdb code 8pfo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761, PDB code: 8pfo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2002 b:31.1 occ:0.50 CL23 A:YHC2002 0.0 31.1 0.5 C18 A:YHC2002 1.7 29.3 0.5 C22 A:YHC2002 1.7 30.3 0.5 C19 A:YHC2002 2.6 29.5 0.5 C21 A:YHC2002 2.7 30.2 0.5 C17 A:YHC2002 2.7 29.8 0.5 C17 A:YHC2002 2.7 29.2 0.5 O15 A:YHC2002 2.8 26.1 1.0 N16 A:YHC2002 3.0 28.9 0.5 N16 A:YHC2002 3.1 28.6 0.5 C14 A:YHC2002 3.1 27.7 1.0 CE1 A:TYR849 3.2 35.2 1.0 O A:TYR849 3.2 23.3 1.0 CD1 A:TYR849 3.2 32.9 1.0 CA A:GLY853 3.4 22.9 1.0 N A:GLY853 3.6 23.4 1.0 C1 A:YHC2002 3.8 27.2 1.0 CG1 A:ILE852 3.8 23.9 1.0 CZ A:TYR849 3.9 36.4 1.0 C20 A:YHC2002 3.9 29.9 0.5 C20 A:YHC2002 4.0 30.3 0.5 C22 A:YHC2002 4.0 29.7 0.5 C18 A:YHC2002 4.0 30.1 0.5 CG A:TYR849 4.1 30.6 1.0 C A:TYR849 4.2 23.5 1.0 C13 A:YHC2002 4.3 27.2 1.0 CD1 A:ILE852 4.3 23.8 1.0 C A:ILE852 4.4 23.9 1.0 C21 A:YHC2002 4.5 29.9 0.5 C19 A:YHC2002 4.5 30.3 0.5 OH A:TYR849 4.6 41.0 1.0 CA A:TYR849 4.6 24.7 1.0 CE2 A:TYR849 4.7 34.8 1.0 CD2 A:TYR849 4.7 32.8 1.0 C2 A:YHC2002 4.8 27.2 1.0 N12 A:YHC2002 4.9 27.4 1.0 CB A:TYR849 4.9 26.8 1.0 C A:GLY853 4.9 23.7 1.0 O A:ILE852 4.9 24.3 1.0 NH2 A:ARG732 5.0 25.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2002 b:29.7 occ:0.50 CL23 A:YHC2002 0.0 29.7 0.5 C18 A:YHC2002 1.7 30.1 0.5 C22 A:YHC2002 1.7 29.7 0.5 C19 A:YHC2002 2.6 30.3 0.5 C21 A:YHC2002 2.7 29.9 0.5 O A:PHE730 2.7 38.3 1.0 C17 A:YHC2002 2.7 29.8 0.5 C17 A:YHC2002 2.7 29.2 0.5 N16 A:YHC2002 3.0 28.6 0.5 N16 A:YHC2002 3.1 28.9 0.5 O A:HOH2150 3.4 33.4 1.0 OE2 A:GLU918 3.5 52.2 1.0 CD2 A:LEU914 3.7 38.0 1.0 CG A:ARG732 3.8 30.2 1.0 CD A:GLU918 3.8 46.6 1.0 C A:PHE730 3.8 37.9 1.0 CG A:GLU918 3.9 41.3 1.0 C20 A:YHC2002 3.9 30.3 0.5 C20 A:YHC2002 4.0 29.9 0.5 C22 A:YHC2002 4.0 30.3 0.5 C18 A:YHC2002 4.0 29.3 0.5 N A:ARG732 4.1 34.0 1.0 CA A:ASP731 4.1 37.7 1.0 CG1 A:VAL922 4.2 40.2 1.0 C14 A:YHC2002 4.2 27.7 1.0 CD A:ARG732 4.3 29.0 1.0 C A:ASP731 4.3 36.4 1.0 CB A:ARG732 4.4 30.9 1.0 C21 A:YHC2002 4.5 30.2 0.5 N A:ASP731 4.5 37.8 1.0 C19 A:YHC2002 4.5 29.5 0.5 OE1 A:GLU918 4.6 43.9 1.0 CA A:ARG732 4.9 32.7 1.0 O A:HOH2169 4.9 43.4 1.0 O15 A:YHC2002 4.9 26.1 1.0 C13 A:YHC2002 4.9 27.2 1.0 CA A:PHE730 5.0 37.4 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