Chlorine in PDB 5xvg: Crystal Structure of PAK4 in Complex with Inhibitor CZH226

All present enzymatic activity of Crystal Structure of PAK4 in Complex with Inhibitor CZH226:
2.7.11.1;

The structure of Crystal Structure of PAK4 in Complex with Inhibitor CZH226, PDB code: 5xvg was solved by F.Zhao, H.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.43 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.169, 64.914, 99.279, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 23.5

The binding sites of Chlorine atom in the Crystal Structure of PAK4 in Complex with Inhibitor CZH226 (pdb code 5xvg). 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 Crystal Structure of PAK4 in Complex with Inhibitor CZH226, PDB code: 5xvg:

Chlorine binding site 1 out of 1 in the Crystal Structure of PAK4 in Complex with Inhibitor CZH226


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 PAK4 in Complex with Inhibitor CZH226 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:33.2 occ:1.00 CL A:8FX601 0.0 33.2 1.0 CAB A:8FX601 1.7 33.5 1.0 CAC A:8FX601 2.7 29.9 1.0 CAA A:8FX601 2.8 28.8 1.0 O A:GLU399 3.0 34.3 1.0 C A:GLU399 3.4 31.0 1.0 N A:GLY401 3.5 35.0 1.0 CA A:GLU399 3.8 34.0 1.0 CA A:GLY401 3.8 32.5 1.0 C5 A:8FX601 4.0 30.2 1.0 CAD A:8FX601 4.1 32.8 1.0 C A:GLY400 4.1 33.2 1.0 O A:LEU398 4.1 28.8 1.0 N A:GLY400 4.2 30.3 1.0 CZ A:PHE397 4.4 31.7 1.0 CA A:GLY400 4.5 34.6 1.0 C6 A:8FX601 4.5 31.9 1.0 CE1 A:PHE397 4.7 34.5 1.0 O A:GLY400 4.7 37.1 1.0 CB A:GLU399 4.8 27.5 1.0 N A:GLU399 4.8 27.9 1.0 C A:LEU398 4.9 28.6 1.0

C.Hao, F.Zhao, H.Song, J.Guo, X.Li, X.Jiang, R.Huan, S.Song, Q.Zhang, R.Wang, K.Wang, Y.Pang, T.Liu, T.Lu, W.Huang, J.Wang, B.Lin, Z.He, H.Li, F.Li, D.Zhao, M.Cheng. Structure-Based Design of 6-Chloro-4-Aminoquinazoline-2-Carboxamide Derivatives As Potent and Selective P21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem. V. 61 265 2018.
ISSN: ISSN 1520-4804
PubMed: 29190083
DOI: 10.1021/ACS.JMEDCHEM.7B01342