Chlorine in PDB 4p90: Crystal Structure of the Kinase Domain of Human PAK1 in Complex with Compound 15

All present enzymatic activity of Crystal Structure of the Kinase Domain of Human PAK1 in Complex with Compound 15:
2.7.11.1;

The structure of Crystal Structure of the Kinase Domain of Human PAK1 in Complex with Compound 15, PDB code: 4p90 was solved by A.D.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.64 / 2.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.400, 83.360, 66.020, 90.00, 105.04, 90.00
R / Rfree (%)	20.9 / 22.5

The binding sites of Chlorine atom in the Crystal Structure of the Kinase Domain of Human PAK1 in Complex with Compound 15 (pdb code 4p90). 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 the Kinase Domain of Human PAK1 in Complex with Compound 15, PDB code: 4p90:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Kinase Domain of Human PAK1 in Complex with Compound 15


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 the Kinase Domain of Human PAK1 in Complex with Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:81.4 occ:1.00 CL A:2K0601 0.0 81.4 1.0 C2 A:2K0601 1.7 82.9 1.0 C1 A:2K0601 2.7 82.7 1.0 C3 A:2K0601 2.7 82.4 1.0 C7 A:2K0601 3.1 78.7 1.0 C9 A:2K0601 3.3 75.3 1.0 C8 A:2K0601 3.3 75.8 1.0 O A:ALA297 3.3 90.7 1.0 N A:LYS299 3.5 89.7 1.0 CB A:LYS299 3.6 88.8 1.0 C A:ALA297 3.7 90.8 1.0 O A:VAL342 3.8 86.7 1.0 O1 A:2K0601 3.9 77.5 1.0 C A:ILE298 3.9 94.2 1.0 C A:2K0601 4.0 85.4 1.0 CB A:MET344 4.0 82.4 1.0 C4 A:2K0601 4.0 84.5 1.0 CB A:ALA297 4.0 80.3 1.0 N A:ILE298 4.0 88.9 1.0 CA A:LYS299 4.1 89.5 1.0 CA A:ILE298 4.1 90.2 1.0 CG1 A:VAL284 4.3 98.7 1.0 N A:2K0601 4.3 73.7 1.0 C11 A:2K0601 4.4 74.5 1.0 CA A:ALA297 4.5 84.2 1.0 C5 A:2K0601 4.5 86.7 1.0 N A:MET344 4.6 85.5 1.0 SD A:MET344 4.7 89.9 1.0 O A:ILE298 4.7 95.0 1.0 CG A:MET344 4.8 85.0 1.0 C A:VAL342 4.9 89.7 1.0 CG A:LYS299 4.9 97.3 1.0 C10 A:2K0601 4.9 72.9 1.0 CA A:MET344 5.0 83.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Kinase Domain of Human PAK1 in Complex with Compound 15


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 the Kinase Domain of Human PAK1 in Complex with Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:78.8 occ:1.00 CL B:2K0601 0.0 78.8 1.0 C2 B:2K0601 1.7 81.4 1.0 C1 B:2K0601 2.7 82.4 1.0 C3 B:2K0601 2.7 80.7 1.0 C7 B:2K0601 3.1 75.8 1.0 C9 B:2K0601 3.5 63.6 1.0 C8 B:2K0601 3.5 66.6 1.0 CG B:MET344 3.6 72.9 1.0 O B:ALA297 3.7 71.0 1.0 O1 B:2K0601 3.7 80.4 1.0 C B:ALA297 3.7 70.3 1.0 CB B:ALA297 3.7 62.0 1.0 N B:LYS299 3.9 80.4 1.0 CG1 B:VAL284 3.9 0.8 1.0 CB B:LYS299 4.0 85.9 1.0 C B:2K0601 4.0 84.9 1.0 C4 B:2K0601 4.0 83.9 1.0 N B:ILE298 4.0 69.0 1.0 C B:ILE298 4.1 81.0 1.0 CG2 B:VAL284 4.1 0.9 1.0 CB B:MET344 4.3 67.3 1.0 CA B:ALA297 4.4 62.8 1.0 CA B:ILE298 4.4 71.2 1.0 CA B:LYS299 4.4 83.0 1.0 N B:2K0601 4.5 59.5 1.0 O B:VAL342 4.5 69.5 1.0 C5 B:2K0601 4.5 86.7 1.0 C11 B:2K0601 4.6 62.9 1.0 CB B:VAL284 4.6 0.6 1.0 O B:ILE298 4.7 82.4 1.0 SD B:MET344 5.0 78.2 1.0

W.Mccoull, E.J.Hennessy, K.Blades, M.R.Box, C.Chuaqui, J.E.Dowling, C.D.Davies, A.D.Ferguson, F.W.Goldberg, N.J.Howe, P.D.Kemmitt, G.M.Lamont, K.Madden, C.Mcwhirter, J.G.Varnes, R.A.Ward, J.D.Williams, B.Yang. Identification and Optimisation of 7-Azaindole PAK1 Inhibitors with Improved Potency and Kinase Selectivity. Medchemcomm 2014.
ISSN: ESSN 2040-2511
DOI: 10.1039/C4MD00280F