Fluorine in PDB 2yiw: 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: 2yiw was solved by D.S.Millan, M.Anderson, 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.Stefamiak, M.Yeadon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.06 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.580, 74.320, 76.820, 90.00, 90.00, 90.00
R / Rfree (%)	22.07 / 25.94

The binding sites of Fluorine atom in the Triazolopyridine Inhibitors of P38 Kinase (pdb code 2yiw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Triazolopyridine Inhibitors of P38 Kinase, PDB code: 2yiw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Triazolopyridine Inhibitors of P38 Kinase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Triazolopyridine Inhibitors of P38 Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:F1354 b:53.2 occ:1.00 F18 A:I461354 0.0 53.2 1.0 C10 A:I461354 1.3 52.4 1.0 C3 A:I461354 2.4 51.2 1.0 C4 A:I461354 2.4 51.0 1.0 CD1 A:ILE259 3.1 75.4 1.0 CG1 A:ILE259 3.2 63.3 1.0 C2 A:I461354 3.6 50.4 1.0 C1 A:I461354 3.7 49.4 1.0 CD2 A:LEU195 3.8 52.0 1.0 CD1 A:LEU232 3.8 46.5 1.0 CG2 A:ILE259 4.1 62.7 1.0 C9 A:I461354 4.1 48.5 1.0 CG A:PRO242 4.2 44.5 1.0 CD1 A:LEU195 4.2 49.7 1.0 CD2 A:LEU236 4.2 37.1 1.0 CB A:ILE259 4.3 62.1 1.0 CD1 A:LEU236 4.5 35.6 1.0 CD2 A:LEU232 4.5 48.2 1.0 CG A:LEU232 4.5 45.6 1.0 CD A:PRO242 4.5 40.4 1.0 CG A:LEU195 4.5 50.1 1.0 CD2 A:LEU291 4.8 35.9 1.0 CD1 A:LEU291 4.8 35.2 1.0 CG A:LEU236 4.9 34.6 1.0

Fluorine binding site 2 out of 2 in the Triazolopyridine Inhibitors of P38 Kinase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Triazolopyridine Inhibitors of P38 Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:F1354 b:55.5 occ:1.00 F19 A:I461354 0.0 55.5 1.0 C12 A:I461354 1.3 50.7 1.0 N16 A:I461354 2.3 49.4 1.0 C7 A:I461354 2.3 47.8 1.0 O A:LYS249 2.6 30.1 1.0 NE1 A:TRP197 3.1 36.9 1.0 CE2 A:TRP197 3.1 38.8 1.0 C6 A:I461354 3.5 47.7 1.0 C A:LYS249 3.5 30.3 1.0 CZ2 A:TRP197 3.5 38.2 1.0 C11 A:I461354 3.5 47.1 1.0 CD1 A:TRP197 3.6 38.2 1.0 CD2 A:TRP197 3.7 35.6 1.0 CA A:ILE250 3.8 27.2 1.0 CG A:TRP197 3.9 35.9 1.0 C5 A:I461354 4.0 46.7 1.0 N A:ILE250 4.0 27.0 1.0 O A:HOH2153 4.1 32.4 1.0 CH2 A:TRP197 4.3 38.3 1.0 CE3 A:TRP197 4.4 36.4 1.0 CG1 A:ILE250 4.5 29.8 1.0 N A:SER251 4.5 29.8 1.0 CB A:LYS249 4.6 26.7 1.0 CB A:ILE250 4.6 30.0 1.0 CA A:LYS249 4.7 25.7 1.0 CZ3 A:TRP197 4.7 37.8 1.0 C A:ILE250 4.7 31.2 1.0 C14 A:I461354 4.8 46.3 1.0 CG2 A:ILE250 4.9 31.0 1.0 O A:HOH2080 5.0 42.5 1.0 CB A:TRP197 5.0 36.0 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