Chlorine in PDB 5ime: Crystal Structure of P21-Activated Kinase 1 (PAK1) in Complex with Compound 9

All present enzymatic activity of Crystal Structure of P21-Activated Kinase 1 (PAK1) in Complex with Compound 9:
2.7.11.1;

The structure of Crystal Structure of P21-Activated Kinase 1 (PAK1) in Complex with Compound 9, PDB code: 5ime was solved by D.Li, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.62 / 2.22
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.480, 82.820, 65.890, 90.00, 106.71, 90.00
R / Rfree (%)	22.4 / 26.3

The binding sites of Chlorine atom in the Crystal Structure of P21-Activated Kinase 1 (PAK1) in Complex with Compound 9 (pdb code 5ime). 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 P21-Activated Kinase 1 (PAK1) in Complex with Compound 9, PDB code: 5ime:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of P21-Activated Kinase 1 (PAK1) in Complex with Compound 9


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 P21-Activated Kinase 1 (PAK1) in Complex with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.8 occ:1.00 CL1 A:6BZ601 0.0 0.8 1.0 C13 A:6BZ601 1.7 65.7 1.0 C14 A:6BZ601 2.7 68.7 1.0 C12 A:6BZ601 2.7 64.6 1.0 C16 A:6BZ601 3.0 62.5 1.0 O A:ALA297 3.4 90.8 1.0 C25 A:6BZ601 3.5 60.0 1.0 C A:ALA297 3.6 91.4 1.0 O26 A:6BZ601 3.6 56.4 1.0 C17 A:6BZ601 3.7 64.0 1.0 CB A:ALA297 3.8 90.6 1.0 N A:LYS299 3.8 89.9 1.0 N A:ILE298 3.9 92.9 1.0 C A:ILE298 4.0 92.0 1.0 C11 A:6BZ601 4.0 64.8 1.0 C9 A:6BZ601 4.0 66.8 1.0 O A:VAL342 4.0 91.6 1.0 CA A:ILE298 4.1 94.0 1.0 CG1 A:VAL284 4.1 85.2 1.0 CB A:LYS299 4.1 83.5 1.0 CA A:ALA297 4.3 90.8 1.0 N24 A:6BZ601 4.5 62.3 1.0 CA A:LYS299 4.5 94.9 1.0 C10 A:6BZ601 4.5 64.5 1.0 C18 A:6BZ601 4.6 63.4 1.0 CG2 A:VAL284 4.7 81.7 1.0 O A:ILE298 4.7 92.5 1.0 CB A:MET344 4.7 84.5 1.0 CE A:LYS299 4.8 81.5 1.0 C23 A:6BZ601 5.0 61.3 1.0 CB A:VAL284 5.0 86.0 1.0 CG A:MET344 5.0 83.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of P21-Activated Kinase 1 (PAK1) in Complex with Compound 9


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 P21-Activated Kinase 1 (PAK1) in Complex with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:51.6 occ:1.00 CL1 B:6BZ601 0.0 51.6 1.0 C13 B:6BZ601 1.7 50.7 1.0 C14 B:6BZ601 2.7 51.7 1.0 C12 B:6BZ601 2.7 50.0 1.0 C16 B:6BZ601 3.0 48.7 1.0 C25 B:6BZ601 3.5 50.9 1.0 O26 B:6BZ601 3.6 52.4 1.0 O B:ALA297 3.6 43.4 1.0 N B:LYS299 3.7 48.3 1.0 C17 B:6BZ601 3.7 45.5 1.0 CB B:LYS299 3.8 60.6 1.0 C B:ALA297 3.8 43.2 1.0 CB B:ALA297 3.8 41.3 1.0 CG B:MET344 4.0 50.7 1.0 C9 B:6BZ601 4.0 53.2 1.0 C11 B:6BZ601 4.0 49.9 1.0 N B:ILE298 4.1 47.5 1.0 C B:ILE298 4.1 50.4 1.0 CG1 B:VAL284 4.2 56.9 1.0 CA B:LYS299 4.3 57.8 1.0 CA B:ILE298 4.4 46.9 1.0 O B:VAL342 4.4 47.6 1.0 CG2 B:VAL284 4.4 58.9 1.0 CA B:ALA297 4.4 51.2 1.0 N24 B:6BZ601 4.5 51.0 1.0 C10 B:6BZ601 4.5 51.4 1.0 CB B:MET344 4.6 48.2 1.0 C18 B:6BZ601 4.7 46.1 1.0 O B:ILE298 4.8 47.8 1.0 CE B:LYS299 4.8 71.6 1.0 CB B:VAL284 4.9 58.7 1.0 CG B:LYS299 5.0 65.8 1.0 C23 B:6BZ601 5.0 47.6 1.0

J.Rudolph, L.J.Murray, C.O.Ndubaku, T.O'brien, E.Blackwood, W.Wang, I.Aliagas, L.Gazzard, J.J.Crawford, J.Drobnick, W.Lee, X.Zhao, K.P.Hoeflich, D.A.Favor, P.Dong, H.Zhang, C.E.Heise, A.Oh, C.C.Ong, H.La, P.Chakravarty, C.Chan, D.Jakubiak, J.Epler, S.Ramaswamy, R.Vega, G.Cain, D.Diaz, Y.Zhong. Chemically Diverse Group I P21-Activated Kinase (Pak) Inhibitors Impart Acute Cardiovascular Toxicity with A Narrow Therapeutic Window. J.Med.Chem. V. 59 5520 2016.
ISSN: ISSN 0022-2623
PubMed: 27167326
DOI: 10.1021/ACS.JMEDCHEM.6B00638