Fluorine in PDB 5xyy: The Structure of P38 Alpha in Complex with A Triazol Inhibitor

All present enzymatic activity of The Structure of P38 Alpha in Complex with A Triazol Inhibitor:
2.7.11.24;

The structure of The Structure of P38 Alpha in Complex with A Triazol Inhibitor, PDB code: 5xyy was solved by Y.L.Wang, Y.Z.Sun, R.Cao, D.Liu, L.Li, X.B.Qi, N.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.60 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.940, 86.600, 124.680, 90.00, 90.00, 90.00
R / Rfree (%)	24.4 / 27.7

The structure of The Structure of P38 Alpha in Complex with A Triazol Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the The Structure of P38 Alpha in Complex with A Triazol Inhibitor (pdb code 5xyy). 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 The Structure of P38 Alpha in Complex with A Triazol Inhibitor, PDB code: 5xyy:

Fluorine binding site 1 out of 1 in the The Structure of P38 Alpha in Complex with A Triazol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of P38 Alpha in Complex with A Triazol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:23.5 occ:1.00 F A:P0F401 0.0 23.5 1.0 CAQ A:P0F401 1.4 26.8 1.0 CAV A:P0F401 2.4 25.8 1.0 CAG A:P0F401 2.4 25.4 1.0 CAK A:P0F401 2.8 24.7 1.0 OD1 A:ASP168 3.3 26.3 1.0 CD1 A:ILE84 3.3 30.5 1.0 N A:ASP168 3.4 16.8 1.0 NAN A:P0F401 3.6 20.5 1.0 CAR A:P0F401 3.7 28.1 1.0 CAE A:P0F401 3.7 24.9 1.0 CB A:LEU167 3.8 16.8 1.0 CG2 A:ILE84 4.0 18.5 1.0 CA A:ASP168 4.1 21.9 1.0 CA A:LEU167 4.2 15.3 1.0 CAH A:P0F401 4.2 28.3 1.0 C A:LEU167 4.3 15.6 1.0 CG A:ASP168 4.4 27.7 1.0 CAU A:P0F401 4.5 22.9 1.0 CD2 A:LEU167 4.5 22.5 1.0 CG1 A:ILE84 4.6 21.9 1.0 CB A:ILE84 4.6 17.4 1.0 CG A:LEU167 4.7 18.8 1.0 NAM A:P0F401 4.9 21.0 1.0 CB A:ASP168 4.9 24.6 1.0 CD1 A:LEU167 5.0 20.3 1.0

Y.Wang, Y.Sun, R.Cao, D.Liu, Y.Xie, L.Li, X.Qi, N.Huang. In Silico Identification of A Novel Hinge-Binding Scaffold For Kinase Inhibitor Discovery. J. Med. Chem. V. 60 8552 2017.
ISSN: ISSN 1520-4804
PubMed: 28945083
DOI: 10.1021/ACS.JMEDCHEM.7B01075