Chlorine in PDB 8tad: Rta in Complex with Inhibitor Runt-206

All present enzymatic activity of Rta in Complex with Inhibitor Runt-206:
3.2.2.22;

The structure of Rta in Complex with Inhibitor Runt-206, PDB code: 8tad was solved by M.J.Rudolph, N.Tumer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.04 / 2.76
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	169.877, 169.877, 54.639, 90, 90, 120
R / Rfree (%)	21.9 / 25.6

The binding sites of Chlorine atom in the Rta in Complex with Inhibitor Runt-206 (pdb code 8tad). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Rta in Complex with Inhibitor Runt-206, PDB code: 8tad:

Chlorine binding site 1 out of 1 in the Rta in Complex with Inhibitor Runt-206


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rta in Complex with Inhibitor Runt-206 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:92.1 occ:1.00 NH2 A:ARG125 2.4 99.0 1.0 O A:ALA118 2.9 93.3 1.0 C A:ALA118 3.4 84.6 1.0 CZ A:ARG125 3.4 85.5 1.0 CA A:PHE119 3.6 71.9 1.0 CB A:PHE119 3.7 80.7 1.0 N A:PHE119 3.8 71.6 1.0 NE A:ARG125 3.9 82.8 1.0 CB A:ALA118 4.0 72.7 1.0 CA A:ALA118 4.4 82.2 1.0 NH1 A:ARG125 4.4 68.3 1.0 CG A:PHE119 4.8 80.8 1.0 CD2 A:PHE119 4.8 77.6 1.0

M.J.Rudolph, A.Dutta, A.M.Tsymbal, J.E.Mclaughlin, Y.Chen, S.A.Davis, S.A.Theodorous, M.Pierce, B.Algava, X.Zhang, Z.Szekely, J.Y.Roberge, X.P.Li, N.E.Tumer. Structure-Based Design and Optimization of A New Class of Small Molecule Inhibitors Targeting the P-Stalk Binding Pocket of Ricin. Bioorg.Med.Chem. V. 100 17614 2024.
ISSN: ESSN 1464-3391
PubMed: 38340640
DOI: 10.1016/J.BMC.2024.117614