Chlorine in PDB 8ru3: Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor

The structure of Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor, PDB code: 8ru3 was solved by A.Yeste Vazquez, C.I.R.Klintrot, T.N.Grossmann, S.Hennig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.99 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.526, 91.255, 112.984, 90, 90, 90
R / Rfree (%)	18.4 / 23.2

The binding sites of Chlorine atom in the Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor (pdb code 8ru3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor, PDB code: 8ru3:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor


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 Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:41.2 occ:1.00 O A:HOH826 3.1 36.3 1.0 N A:GLU445 3.4 32.8 1.0 NE2 A:HIS488 3.5 37.9 1.0 CB A:GLU445 3.7 34.7 1.0 CD2 A:HIS488 3.7 38.4 1.0 CA A:GLY442 3.8 29.2 1.0 CB A:ILE444 3.9 33.3 1.0 C A:GLY442 4.0 28.1 1.0 CA A:GLU445 4.1 33.1 1.0 N A:ILE444 4.1 32.0 1.0 O A:GLY442 4.1 26.7 1.0 CA A:ILE444 4.3 35.3 1.0 C A:ILE444 4.3 32.2 1.0 CE1 A:HIS488 4.4 37.0 1.0 CG1 A:ILE444 4.6 33.1 1.0 CB A:ALA484 4.6 34.1 1.0 CG A:HIS488 4.7 36.3 1.0 N A:GLY443 4.7 26.4 1.0 CE A:MET480 4.7 60.0 1.0 O A:HOH906 4.7 44.2 1.0 CG2 A:ILE444 4.8 33.5 1.0 OE1 A:GLU445 4.9 48.0 1.0 N A:GLY442 4.9 31.0 1.0 ND1 A:HIS488 5.0 38.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor


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 Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:34.8 occ:1.00 N A:GLN280 3.4 30.3 1.0 CA A:GLY277 3.5 25.9 1.0 C A:GLY277 3.7 26.6 1.0 CB A:GLN280 3.7 37.4 1.0 CG2 A:ILE314 3.8 29.3 1.0 CB A:LEU279 3.8 34.5 1.0 O A:GLY277 3.9 27.9 1.0 N A:LEU279 3.9 30.9 1.0 CA A:GLN280 4.2 32.0 1.0 CA A:LEU279 4.2 31.4 1.0 N A:GLY278 4.2 26.9 1.0 C A:LEU279 4.3 29.7 1.0 CD1 A:ILE314 4.3 28.3 1.0 O A:ARG274 4.5 38.2 1.0 O A:HOH825 4.5 25.7 1.0 N A:GLY277 4.6 26.8 1.0 C A:GLY278 4.8 28.9 1.0 CG A:LEU279 4.8 37.2 1.0 CD1 A:LEU279 4.8 42.0 1.0 CG A:GLN280 4.9 45.7 1.0 CB A:ILE314 5.0 29.4 1.0 CG1 A:ILE314 5.0 28.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Beta-Catenin in Complex with Alpha-Helical Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:43.6 occ:1.00 ND1 P:HIS476 3.0 35.4 1.0 NE2 A:HIS223 3.2 45.2 1.0 ND2 A:ASN261 3.3 36.7 1.0 CE1 A:HIS219 3.3 43.3 1.0 NH1 P:ARG479 3.5 85.8 1.0 CD2 A:HIS223 3.6 43.1 1.0 CB P:HIS476 3.8 39.8 1.0 CG P:HIS476 3.8 37.4 1.0 CA P:HIS476 3.9 44.4 1.0 CD P:ARG479 3.9 72.0 1.0 OD1 A:ASN261 4.1 38.3 1.0 CE1 P:HIS476 4.1 33.9 1.0 NE2 A:HIS219 4.1 39.1 1.0 CG A:ASN261 4.1 34.7 1.0 ND1 A:HIS219 4.1 40.7 1.0 CZ P:ARG479 4.2 86.0 1.0 CE1 A:HIS223 4.3 45.0 1.0 NE P:ARG479 4.3 75.2 1.0 N P:HIS476 4.6 46.1 1.0 CG P:ARG479 4.7 70.4 1.0 CB A:THR257 4.7 28.7 1.0 CG A:HIS223 4.8 42.6 1.0 CB P:ARG479 5.0 62.8 1.0 C P:HIS476 5.0 45.0 1.0

A.Yeste-Vazquez, F.M.Paulussen, M.Wendt, R.Klintrot, C.Schulte, K.Wallraven, L.Van Gijzel, B.Simeonov, M.Van Der Gaag, A.Gerber, H.M.Maric, S.Hennig, T.N.Grossmann. Structure-Based Design of Bicyclic Helical Peptides That Target the Oncogene Beta-Catenin. Angew.Chem.Int.Ed.Engl. 11749 2024.
ISSN: ESSN 1521-3773
PubMed: 39167026
DOI: 10.1002/ANIE.202411749