Fluorine in PDB 6spl: Fragment KCL615 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment KCL615 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

The structure of Fragment KCL615 in Complex with Map Kinase P38-Alpha, PDB code: 6spl was solved by C.E.Nichols, G.F.De Nicola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.85 / 1.38
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.701, 102.961, 103.090, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 22.5

The structure of Fragment KCL615 in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	3 atoms

The binding sites of Fluorine atom in the Fragment KCL615 in Complex with Map Kinase P38-Alpha (pdb code 6spl). 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 Fragment KCL615 in Complex with Map Kinase P38-Alpha, PDB code: 6spl:

Fluorine binding site 1 out of 1 in the Fragment KCL615 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment KCL615 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:16.1 occ:1.00 FB7 A:SB4401 0.0 16.1 1.0 CB3 A:SB4401 1.4 12.9 1.0 CB2 A:SB4401 2.3 11.5 1.0 CB4 A:SB4401 2.4 14.8 1.0 CB A:LEU104 3.2 11.7 1.0 C A:LEU104 3.2 11.1 1.0 O A:LEU104 3.3 13.0 1.0 N A:VAL105 3.4 10.6 1.0 C A:VAL105 3.5 11.6 1.0 CB1 A:SB4401 3.6 11.9 1.0 CB5 A:SB4401 3.6 14.3 1.0 N A:THR106 3.7 11.2 1.0 CA A:VAL105 3.8 10.3 1.0 CB A:THR106 3.8 11.3 1.0 CA A:LEU104 3.8 10.9 1.0 CD2 A:LEU86 3.8 19.3 1.0 O A:VAL105 3.9 12.2 1.0 CG2 A:THR106 4.0 12.1 1.0 CB6 A:SB4401 4.1 12.0 1.0 CA A:THR106 4.4 11.3 1.0 O A:ALA51 4.5 11.3 1.0 CG A:LEU104 4.5 12.4 1.0 CD1 A:LEU75 4.6 22.4 1.0 CD1 A:LEU104 4.7 21.3 1.0 CB A:LYS53 4.7 11.9 1.0 O A:GLY85 4.8 18.5 1.0 N A:LYS53 5.0 9.9 1.0 N A:LEU104 5.0 10.5 1.0 OG1 A:THR106 5.0 13.0 1.0

G.F.De Nicola, C.E.Nichols. Targeting the P38 / TAB1 Interface By Single Fragment in-Crystal Screening and Structure-Based Drug Design. To Be Published.