Chlorine in PDB 1wbo: Fragment Based P38 Inhibitors

All present enzymatic activity of Fragment Based P38 Inhibitors:
2.7.1.37;

The structure of Fragment Based P38 Inhibitors, PDB code: 1wbo was solved by A.Cleasby, L.Devine, A.Gill, H.Jhoti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.75 / 2.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.746, 84.716, 126.759, 90.00, 90.00, 90.00
R / Rfree (%)	16.731 / 21.956

The binding sites of Chlorine atom in the Fragment Based P38 Inhibitors (pdb code 1wbo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Fragment Based P38 Inhibitors, PDB code: 1wbo:

Chlorine binding site 1 out of 1 in the Fragment Based P38 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment Based P38 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1355 b:54.2 occ:1.00 CL8 A:2CH1355 0.0 54.2 1.0 C6 A:2CH1355 1.7 48.2 1.0 C1 A:2CH1355 2.7 44.6 1.0 C5 A:2CH1355 2.7 36.3 1.0 O A:2CH1355 2.9 47.7 1.0 CB A:ALA51 3.9 28.4 1.0 CB A:LYS53 3.9 30.3 1.0 CG2 A:VAL38 3.9 41.1 1.0 CG1 A:VAL38 3.9 35.8 1.0 C2 A:2CH1355 4.0 50.4 1.0 C4 A:2CH1355 4.0 47.2 1.0 CD A:LYS53 4.5 42.5 1.0 C3 A:2CH1355 4.5 46.4 1.0 CG2 A:THR106 4.6 27.6 1.0 CB A:VAL38 4.6 36.9 1.0 CG A:LYS53 4.8 35.1 1.0 N A:LYS53 4.8 32.7 1.0 CA A:LYS53 4.8 32.6 1.0 CE A:LYS53 4.8 47.8 1.0 O A:ALA51 4.8 34.4 1.0 C A:ALA51 4.8 26.5 1.0 NZ A:LYS53 5.0 45.8 1.0 O A:HOH2121 5.0 51.2 1.0

M.J.Hartshorn, C.W.Murray, A.Cleasby, M.Frederickson, I.J.Tickle, H.Jhoti. Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem. V. 48 403 2005.
ISSN: ISSN 0022-2623
PubMed: 15658854
DOI: 10.1021/JM0495778