Fluorine in PDB 3zsh: X-Ray Structure of P38ALPHA Bound to Scio-469

All present enzymatic activity of X-Ray Structure of P38ALPHA Bound to Scio-469:
2.7.11.24;

The structure of X-Ray Structure of P38ALPHA Bound to Scio-469, PDB code: 3zsh was solved by R.Azevedo, M.Van Zeeland, H.Raaijmakers, B.Kazemier, A.Oubrie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.15 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.720, 70.080, 74.290, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 25.5

The structure of X-Ray Structure of P38ALPHA Bound to Scio-469 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the X-Ray Structure of P38ALPHA Bound to Scio-469 (pdb code 3zsh). 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 X-Ray Structure of P38ALPHA Bound to Scio-469, PDB code: 3zsh:

Fluorine binding site 1 out of 1 in the X-Ray Structure of P38ALPHA Bound to Scio-469


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of P38ALPHA Bound to Scio-469 within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:42.5 occ:1.00 FAI A:469400 0.0 42.5 1.0 CAX A:469400 1.3 41.0 1.0 CAK A:469400 2.3 41.1 1.0 CAL A:469400 2.4 40.2 1.0 CB A:LEU104 3.1 35.2 1.0 CAM A:469400 3.6 41.8 1.0 C A:LEU104 3.6 35.5 1.0 CAN A:469400 3.6 40.2 1.0 N A:VAL105 3.7 34.7 1.0 CD1 A:LEU86 3.7 41.8 1.0 C A:VAL105 3.8 35.2 1.0 CB A:THR106 3.9 34.9 1.0 O A:LEU104 3.9 36.0 1.0 CA A:LEU104 4.0 35.3 1.0 N A:THR106 4.0 35.9 1.0 CD1 A:LEU75 4.0 40.9 1.0 O A:VAL105 4.0 35.3 1.0 CAZ A:469400 4.1 39.9 1.0 CA A:VAL105 4.2 34.8 1.0 CG2 A:THR106 4.2 34.2 1.0 CG A:LEU104 4.3 34.1 1.0 CD1 A:LEU104 4.3 34.5 1.0 CA A:THR106 4.5 35.0 1.0 CB A:LYS53 4.9 37.6 0.5 CG A:LEU86 4.9 41.3 1.0 CB A:LYS53 4.9 37.5 0.5 O A:GLY85 4.9 38.3 1.0 O A:ALA51 5.0 35.5 1.0 OG1 A:THR106 5.0 33.3 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