Chlorine in PDB 5kbr: PAK1 in Complex with 7-Azaindole Inhibitor

All present enzymatic activity of PAK1 in Complex with 7-Azaindole Inhibitor:
2.7.11.1;

The structure of PAK1 in Complex with 7-Azaindole Inhibitor, PDB code: 5kbr was solved by A.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.02 / 2.36
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.818, 81.827, 65.914, 90.00, 107.05, 90.00
R / Rfree (%)	19.5 / 25.5

The binding sites of Chlorine atom in the PAK1 in Complex with 7-Azaindole Inhibitor (pdb code 5kbr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PAK1 in Complex with 7-Azaindole Inhibitor, PDB code: 5kbr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PAK1 in Complex with 7-Azaindole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PAK1 in Complex with 7-Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.1 occ:1.00 CL A:IPW601 0.0 0.1 1.0 C2 A:IPW601 1.7 0.3 1.0 C1 A:IPW601 2.7 0.8 1.0 C3 A:IPW601 2.7 0.5 1.0 OE1 A:GLU315 3.3 94.7 1.0 CE A:MET319 3.7 88.9 1.0 CB A:VAL342 3.8 0.3 1.0 CG1 A:VAL342 3.8 0.3 1.0 CG2 A:VAL342 3.9 0.5 1.0 SD A:MET344 4.0 0.1 1.0 C4 A:IPW601 4.0 0.1 1.0 C A:IPW601 4.0 0.9 1.0 CD A:GLU315 4.1 96.3 1.0 CE A:MET344 4.1 0.4 1.0 SD A:MET319 4.2 90.2 1.0 C5 A:IPW601 4.5 0.8 1.0 CD A:LYS299 4.6 0.6 1.0 CG A:GLU315 4.7 80.4 1.0 OE2 A:GLU315 4.8 84.4 1.0 CB A:LYS299 5.0 92.3 1.0

Chlorine binding site 2 out of 2 in the PAK1 in Complex with 7-Azaindole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PAK1 in Complex with 7-Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:0.4 occ:1.00 CL B:IPW601 0.0 0.4 1.0 C2 B:IPW601 1.7 0.6 1.0 C1 B:IPW601 2.7 0.3 1.0 C3 B:IPW601 2.7 0.1 1.0 CD B:LYS299 3.5 0.6 1.0 CB B:LYS299 3.5 95.1 1.0 SD B:MET344 3.5 90.4 1.0 CG1 B:VAL342 3.6 77.7 1.0 CG B:MET344 3.7 83.8 1.0 CB B:VAL342 4.0 79.9 1.0 C B:IPW601 4.0 0.6 1.0 C4 B:IPW601 4.0 0.2 1.0 CG B:LYS299 4.1 0.3 1.0 O B:VAL342 4.1 78.3 1.0 C5 B:IPW601 4.5 0.1 1.0 CE B:MET344 4.6 85.5 1.0 C B:VAL342 4.7 78.9 1.0 CE B:LYS299 4.7 0.1 1.0 CA B:LYS299 4.7 91.2 1.0 N B:LYS299 4.8 88.1 1.0 NZ B:LYS299 4.8 0.3 1.0 CA B:VAL342 4.9 77.6 1.0

W.Mccoull, E.J.Hennessy, K.Blades, C.Chuaqui, J.E.Dowling, A.D.Ferguson, F.W.Goldberg, N.Howe, C.R.Jones, P.D.Kemmitt, G.Lamont, J.G.Varnes, R.A.Ward, B.Yang. Optimization of Highly Kinase Selective Bis-Anilino Pyrimidine PAK1 Inhibitors. Acs Med Chem Lett V. 7 1118 2016.
ISSN: ISSN 1948-5875
PubMed: 27994749
DOI: 10.1021/ACSMEDCHEMLETT.6B00322