Chlorine in PDB 5dew: Crystal Structure of PAK1 in Complex with An Inhibitor Compound 5

All present enzymatic activity of Crystal Structure of PAK1 in Complex with An Inhibitor Compound 5:
2.7.11.1;

The structure of Crystal Structure of PAK1 in Complex with An Inhibitor Compound 5, PDB code: 5dew was solved by A.Oh, C.Tam, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.23 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.556, 81.053, 66.499, 90.00, 106.39, 90.00
R / Rfree (%)	17.5 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of PAK1 in Complex with An Inhibitor Compound 5 (pdb code 5dew). 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 PAK1 in Complex with An Inhibitor Compound 5, PDB code: 5dew:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PAK1 in Complex with An Inhibitor Compound 5


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 PAK1 in Complex with An Inhibitor Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:31.0 occ:1.00 CL1 A:59N601 0.0 31.0 1.0 C16 A:59N601 1.7 25.6 1.0 C15 A:59N601 2.7 22.3 1.0 C17 A:59N601 2.7 23.5 1.0 C10 A:59N601 3.0 23.8 1.0 C8 A:59N601 3.5 26.1 1.0 O9 A:59N601 3.5 24.7 1.0 CB A:LYS299 3.7 31.3 1.0 N A:LYS299 3.7 27.0 1.0 C11 A:59N601 3.8 21.4 1.0 C A:ILE298 3.9 28.2 1.0 CG1 A:VAL284 4.0 37.0 1.0 C18 A:59N601 4.0 21.7 1.0 C20 A:59N601 4.0 23.1 1.0 O A:ALA297 4.1 28.6 1.0 C A:ALA297 4.1 25.6 1.0 CB A:ALA297 4.1 24.0 1.0 CA A:LYS299 4.2 30.7 1.0 N A:ILE298 4.2 26.3 1.0 CG A:MET344 4.3 25.5 1.0 CA A:ILE298 4.3 25.6 1.0 O A:ILE298 4.3 31.9 1.0 CG2 A:VAL284 4.5 39.0 1.0 N7 A:59N601 4.5 26.0 1.0 C19 A:59N601 4.5 19.6 1.0 O A:VAL342 4.6 28.3 1.0 CD A:LYS299 4.7 54.1 1.0 CE A:LYS299 4.7 59.4 1.0 CA A:ALA297 4.7 22.8 1.0 C12 A:59N601 4.7 18.4 1.0 CG A:LYS299 4.8 41.4 1.0 CB A:VAL284 4.8 35.0 1.0 O A:HOH743 4.8 47.0 1.0 CB A:MET344 4.9 26.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PAK1 in Complex with An Inhibitor Compound 5


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 PAK1 in Complex with An Inhibitor Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:32.0 occ:1.00 CL1 B:59N601 0.0 32.0 1.0 C16 B:59N601 1.7 29.0 1.0 C17 B:59N601 2.7 28.5 1.0 C15 B:59N601 2.7 24.4 1.0 C10 B:59N601 3.1 24.0 1.0 O9 B:59N601 3.2 32.7 1.0 C8 B:59N601 3.4 30.5 1.0 CB B:ALA297 3.7 23.8 1.0 CG1 B:VAL284 3.7 32.4 1.0 CB B:LYS299 3.9 35.3 1.0 N B:LYS299 3.9 28.4 1.0 C11 B:59N601 4.0 21.6 1.0 C18 B:59N601 4.0 27.5 1.0 C20 B:59N601 4.0 25.5 1.0 C B:ALA297 4.0 26.1 1.0 CE B:LYS299 4.1 52.8 1.0 O B:ALA297 4.1 22.9 1.0 C B:ILE298 4.2 30.3 1.0 N B:ILE298 4.2 23.4 1.0 CG B:MET344 4.3 29.0 1.0 CA B:LYS299 4.3 33.1 1.0 N7 B:59N601 4.4 30.0 1.0 CG2 B:VAL284 4.4 36.8 1.0 CA B:ALA297 4.5 25.7 1.0 O B:HOH753 4.5 43.6 1.0 C19 B:59N601 4.5 30.1 1.0 CA B:ILE298 4.5 24.6 1.0 O B:ILE298 4.6 32.9 1.0 CB B:VAL284 4.7 33.9 1.0 CB B:MET344 4.8 25.0 1.0 C12 B:59N601 4.9 24.5 1.0 CG B:LYS299 4.9 39.8 1.0 NZ B:LYS299 4.9 56.5 1.0 O B:VAL342 4.9 27.5 1.0

C.O.Ndubaku, A.Oh, C.Tam, W.Wang. N/A N/A.