Chlorine in PDB 1wbn: 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: 1wbn was solved by A.Cleasby, L.A.Devine, A.L.Gill, H.Jhoti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.316 / 2.4
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.141, 86.001, 125.729, 90.00, 90.00, 90.00
R / Rfree (%)	18.08 / 24.38

The binding sites of Chlorine atom in the Fragment Based P38 Inhibitors (pdb code 1wbn). 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: 1wbn:

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:28.9 occ:1.00 CL16 A:L091355 0.0 28.9 1.0 C15 A:L091355 1.7 27.6 1.0 C14 A:L091355 2.7 28.3 1.0 C17 A:L091355 2.8 26.3 1.0 C18 A:L091355 3.2 25.4 1.0 O19 A:L091355 3.3 27.4 1.0 CG2 A:THR106 3.4 26.7 1.0 O A:ALA51 3.7 24.2 1.0 CB A:ALA51 3.8 21.9 1.0 CB A:THR106 3.8 28.9 1.0 C A:ALA51 3.9 23.5 1.0 N A:LYS53 3.9 27.1 1.0 O A:LEU104 4.0 24.1 1.0 C13 A:L091355 4.0 26.0 1.0 CB A:LYS53 4.1 28.5 1.0 C26 A:L091355 4.1 25.2 1.0 C20 A:L091355 4.1 24.5 1.0 N A:THR106 4.3 26.8 1.0 O A:HOH2551 4.3 46.5 1.0 N A:VAL52 4.3 24.5 1.0 C A:VAL52 4.4 25.1 1.0 CA A:ALA51 4.5 22.7 1.0 CA A:VAL52 4.6 24.8 1.0 C12 A:L091355 4.6 25.5 1.0 CA A:LYS53 4.6 27.4 1.0 CG1 A:VAL38 4.6 25.0 1.0 CA A:THR106 4.7 27.2 1.0 C A:LEU104 4.7 24.4 1.0 C25 A:L091355 4.7 24.7 1.0 C A:VAL105 4.8 26.4 1.0 OG1 A:THR106 4.9 37.2 1.0 C21 A:L091355 5.0 24.5 1.0

A.L.Gill, M.Frederickson, A.Cleasby, S.J.Woodhead, M.G.Carr, A.J.Woodhead, M.T.Walker, M.S.Congreve, L.A.Devine, D.Tisi, M.O'reilly, L.C.Seavers, D.J.Davis, J.Curry, R.Anthony, A.Padova, C.W.Murray, R.A.Carr, H.Jhoti. Identification of Novel P38ALPHA Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem. V. 48 414 2005.
ISSN: ISSN 0022-2623
PubMed: 15658855
DOI: 10.1021/JM049575N