Chlorine in PDB 2yis: Triazolopyridine Inhibitors of P38 Kinase.

All present enzymatic activity of Triazolopyridine Inhibitors of P38 Kinase.:
2.7.11.24;

The structure of Triazolopyridine Inhibitors of P38 Kinase., PDB code: 2yis was solved by D.S.Millan, M.Anderson, R.Bazin, M.E.Bunnage, J.L.Burrows, K.J.Butcher, P.G.Dodd, T.J.Evans, D.A.Fairman, S.J.Hughes, S.L.Irving, I.C.Kilty, A.Lemaitre, R.A.Lewthwaite, A.Mahnke, J.P.Mathais, J.Philip, C.Phillips, R.T.Smith, M.H.Stefaniack, M.Yeadon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.43 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.450, 74.100, 77.140, 90.00, 90.00, 90.00
R / Rfree (%)	21.43 / 25.49

The structure of Triazolopyridine Inhibitors of P38 Kinase. also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Triazolopyridine Inhibitors of P38 Kinase. (pdb code 2yis). 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 Triazolopyridine Inhibitors of P38 Kinase., PDB code: 2yis:

Chlorine binding site 1 out of 1 in the Triazolopyridine Inhibitors of P38 Kinase.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Triazolopyridine Inhibitors of P38 Kinase. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1353 b:43.4 occ:1.00 CL A:YIS1353 0.0 43.4 1.0 C46 A:YIS1353 1.7 38.1 1.0 C48 A:YIS1353 2.7 34.5 1.0 C44 A:YIS1353 2.7 37.6 1.0 O45 A:YIS1353 3.0 40.7 1.0 NZ A:LYS53 3.5 32.8 1.0 O A:HOH2032 3.6 44.0 1.0 OE1 A:GLU71 3.9 27.4 1.0 C41 A:YIS1353 4.0 33.0 1.0 O A:PHE169 4.0 54.0 1.0 C43 A:YIS1353 4.1 34.0 1.0 CD A:GLU71 4.1 27.9 1.0 OE2 A:GLU71 4.1 26.3 1.0 O A:HOH2041 4.2 40.3 1.0 O A:ASP168 4.3 32.8 1.0 C42 A:YIS1353 4.5 33.0 1.0 CE A:LYS53 4.9 30.4 1.0 N8 A:YIS1353 4.9 26.9 1.0

D.S.Millan, M.E.Bunnage, J.L.Burrows, K.J.Butcher, P.G.Dodd, T.J.Evans, D.A.Fairman, S.J.Hughes, I.C.Kilty, A.Lemaitre, R.A.Lewthwaite, A.Mahnke, J.P.Mathias, J.Philip, R.T.Smith, M.H.Stefaniak, M.Yeadon, C.Phillips. Design and Synthesis of Inhaled P38 Inhibitors For the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem. V. 54 7797 2011.
ISSN: ISSN 0022-2623
PubMed: 21888439
DOI: 10.1021/JM200677B