Fluorine in PDB 3zs5: Structural Basis For Kinase Selectivity of Three Clinical P38ALPHA Inhibitors

All present enzymatic activity of Structural Basis For Kinase Selectivity of Three Clinical P38ALPHA Inhibitors:
2.7.11.24;

The structure of Structural Basis For Kinase Selectivity of Three Clinical P38ALPHA Inhibitors, PDB code: 3zs5 was solved by R.Azevedo, M.Van Zeeland, H.C.A.Raaijmakers, B.Kazemier, A.Oubrie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.16 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.492, 70.036, 75.010, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21.5

The binding sites of Fluorine atom in the Structural Basis For Kinase Selectivity of Three Clinical P38ALPHA Inhibitors (pdb code 3zs5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structural Basis For Kinase Selectivity of Three Clinical P38ALPHA Inhibitors, PDB code: 3zs5:

Fluorine binding site 1 out of 1 in the Structural Basis For Kinase Selectivity of Three Clinical P38ALPHA Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For Kinase Selectivity of Three Clinical P38ALPHA Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:13.5 occ:1.00 FD3 A:SB21000 0.0 13.5 1.0 CD3 A:SB21000 1.4 12.0 1.0 CD2 A:SB21000 2.4 11.6 1.0 CD4 A:SB21000 2.4 11.4 1.0 C A:LEU104 3.2 10.0 1.0 N A:VAL105 3.2 10.2 1.0 CB A:LEU104 3.2 11.9 1.0 C A:VAL105 3.3 10.5 1.0 O A:LEU104 3.4 9.4 1.0 N A:THR106 3.4 10.2 1.0 O A:VAL105 3.6 9.2 1.0 CA A:VAL105 3.6 10.2 1.0 CD1 A:SB21000 3.6 12.2 1.0 CD5 A:SB21000 3.6 11.9 1.0 CB A:THR106 3.6 10.5 1.0 CA A:LEU104 3.8 9.8 1.0 CG2 A:THR106 3.8 11.5 1.0 CD1 A:LEU86 3.9 10.5 1.0 CA A:THR106 4.1 9.7 1.0 CD6 A:SB21000 4.1 11.3 1.0 O A:ALA51 4.5 10.9 1.0 CD1 A:LEU75 4.5 14.5 1.0 CG A:LEU104 4.6 11.2 1.0 OG1 A:THR106 4.8 11.6 1.0 CD1 A:LEU104 4.9 13.3 1.0

R.Azevedo, M.Van Zeeland, H.Raaijmakers, B.Kazemier, J.De Vlieg, A.Oubrie. X-Ray Structure of P38 Alpha Bound to Tak-715: Comparison with Three Classic Inhibitors. Acta Crystallogr. D Biol. V. 68 1041 2012CRYSTALLOGR..
ISSN: ESSN 1399-0047
PubMed: 22868770
DOI: 10.1107/S090744491201997X