Chlorine in PDB 5dey: Crystal Structure of PAK1 in Complex with An Inhibitor Compound G-5555

All present enzymatic activity of Crystal Structure of PAK1 in Complex with An Inhibitor Compound G-5555:
2.7.11.1;

The structure of Crystal Structure of PAK1 in Complex with An Inhibitor Compound G-5555, PDB code: 5dey 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)	34.59 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.661, 81.863, 65.916, 90.00, 106.40, 90.00
R / Rfree (%)	18.3 / 22.8

The binding sites of Chlorine atom in the Crystal Structure of PAK1 in Complex with An Inhibitor Compound G-5555 (pdb code 5dey). 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 G-5555, PDB code: 5dey:
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 G-5555


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 G-5555 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:66.1 occ:1.00 CL1 A:59T601 0.0 66.1 1.0 C10 A:59T601 1.7 49.9 1.0 C9 A:59T601 2.7 58.2 1.0 C11 A:59T601 2.7 43.8 1.0 C14 A:59T601 3.1 51.7 1.0 O16 A:59T601 3.4 45.1 1.0 C15 A:59T601 3.5 49.3 1.0 N A:LYS299 3.5 61.5 1.0 CB A:LYS299 3.6 57.2 1.0 CG1 A:VAL284 3.8 62.4 1.0 C24 A:59T601 3.9 50.7 1.0 O A:ALA297 3.9 55.8 1.0 C A:ILE298 4.0 55.2 1.0 CA A:LYS299 4.0 58.8 1.0 C8 A:59T601 4.0 53.8 1.0 C12 A:59T601 4.0 34.7 1.0 C A:ALA297 4.1 47.0 1.0 CG A:MET344 4.1 58.5 1.0 CB A:ALA297 4.2 39.7 1.0 N A:ILE298 4.2 53.8 1.0 CA A:ILE298 4.3 56.2 1.0 N17 A:59T601 4.5 49.5 1.0 C13 A:59T601 4.5 44.0 1.0 O A:ILE298 4.6 57.8 1.0 O A:VAL342 4.6 53.5 1.0 CG A:LYS299 4.6 58.0 1.0 CD A:LYS299 4.7 74.3 1.0 CB A:MET344 4.7 44.2 1.0 CA A:ALA297 4.8 41.1 1.0 C23 A:59T601 4.8 47.5 1.0 CG2 A:VAL284 4.8 55.1 1.0 CB A:VAL284 4.9 61.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PAK1 in Complex with An Inhibitor Compound G-5555


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 G-5555 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:56.7 occ:1.00 CL1 B:59T601 0.0 56.7 1.0 C10 B:59T601 1.7 39.8 1.0 C9 B:59T601 2.7 42.7 1.0 C11 B:59T601 2.7 40.2 1.0 C14 B:59T601 3.1 34.0 1.0 O16 B:59T601 3.3 37.0 1.0 C15 B:59T601 3.4 37.5 1.0 CB B:LYS299 3.7 43.7 1.0 CG1 B:VAL284 3.8 39.6 1.0 CB B:ALA297 3.8 36.8 1.0 N B:LYS299 3.8 39.0 1.0 CG2 B:VAL284 4.0 42.1 1.0 C24 B:59T601 4.0 34.1 1.0 C8 B:59T601 4.0 45.9 1.0 O B:ALA297 4.0 31.3 1.0 C12 B:59T601 4.0 40.7 1.0 C B:ALA297 4.0 34.5 1.0 CG B:MET344 4.2 41.8 1.0 C B:ILE298 4.2 36.9 1.0 N B:ILE298 4.2 32.3 1.0 CA B:LYS299 4.3 40.0 1.0 CE B:LYS299 4.4 49.0 1.0 N17 B:59T601 4.4 43.0 1.0 CB B:VAL284 4.5 41.0 1.0 C13 B:59T601 4.5 42.4 1.0 CA B:ALA297 4.6 38.9 1.0 CA B:ILE298 4.6 39.0 1.0 O B:VAL342 4.7 40.5 1.0 O B:ILE298 4.8 38.0 1.0 CB B:MET344 4.8 34.8 1.0 CG B:LYS299 4.9 46.0 1.0 C23 B:59T601 4.9 31.2 1.0

C.O.Ndubaku, J.J.Crawford, J.Drobnick, I.Aliagas, D.Campbell, P.Dong, L.M.Dornan, S.Duron, J.Epler, L.Gazzard, C.E.Heise, K.P.Hoeflich, D.Jakubiak, H.La, W.Lee, B.Lin, J.P.Lyssikatos, J.Maksimoska, R.Marmorstein, L.J.Murray, T.O'brien, A.Oh, S.Ramaswamy, W.Wang, X.Zhao, Y.Zhong, E.Blackwood, J.Rudolph. Design of Selective PAK1 Inhibitor G-5555: Improving Properties By Employing An Unorthodox Low-Pk A Polar Moiety. Acs Med.Chem.Lett. V. 6 1241 2015.
ISSN: ISSN 1948-5875
PubMed: 26713112
DOI: 10.1021/ACSMEDCHEMLETT.5B00398