Fluorine in PDB 6qe1: P38 Alpha Complex with AR117046

All present enzymatic activity of P38 Alpha Complex with AR117046:
2.7.11.24;

The structure of P38 Alpha Complex with AR117046, PDB code: 6qe1 was solved by D.G.Brown, C.Hurley, S.L.Irving, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.47 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.880, 77.320, 65.350, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.2

The binding sites of Fluorine atom in the P38 Alpha Complex with AR117046 (pdb code 6qe1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the P38 Alpha Complex with AR117046, PDB code: 6qe1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Alpha Complex with AR117046


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38 Alpha Complex with AR117046 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:24.7 occ:1.00 F18 A:I46401 0.0 24.7 1.0 C10 A:I46401 1.3 22.6 1.0 C4 A:I46401 2.3 20.7 1.0 C3 A:I46401 2.3 21.9 1.0 CD1 A:ILE259 3.3 35.0 1.0 CG1 A:ILE259 3.5 33.3 1.0 C2 A:I46401 3.6 20.4 1.0 C1 A:I46401 3.6 20.7 1.0 CG2 A:ILE259 3.8 33.6 1.0 CG A:PRO242 3.9 24.4 1.0 CD1 A:LEU236 4.1 23.6 1.0 C9 A:I46401 4.1 19.3 1.0 CD1 A:LEU232 4.2 31.1 1.0 CD2 A:LEU195 4.2 31.6 1.0 CB A:ILE259 4.2 31.7 1.0 CD A:PRO242 4.3 24.6 1.0 CD1 A:LEU195 4.4 31.6 1.0 CD2 A:LEU232 4.4 33.8 1.0 CD2 A:LEU236 4.4 22.8 1.0 CG A:LEU232 4.6 31.6 1.0 CG A:LEU236 4.8 22.5 1.0 CG A:LEU195 4.8 30.9 1.0

Fluorine binding site 2 out of 2 in the P38 Alpha Complex with AR117046


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38 Alpha Complex with AR117046 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:21.1 occ:1.00 F19 A:I46401 0.0 21.1 1.0 C12 A:I46401 1.3 20.1 1.0 N16 A:I46401 2.2 19.0 1.0 C7 A:I46401 2.4 17.9 1.0 O A:HOH612 3.4 29.6 1.0 C6 A:I46401 3.4 17.6 1.0 CD2 A:LEU195 3.6 31.6 1.0 C11 A:I46401 3.6 17.6 1.0 CB A:TRP197 3.6 22.0 1.0 CG A:TRP197 3.6 19.7 1.0 CD1 A:TRP197 3.8 19.9 1.0 CG2 A:ILE250 3.9 19.8 1.0 C5 A:I46401 4.0 17.6 1.0 CA A:TRP197 4.3 24.0 1.0 CD2 A:TRP197 4.4 18.6 1.0 CG1 A:ILE250 4.4 19.8 1.0 NE1 A:TRP197 4.4 19.5 1.0 CG A:LEU195 4.5 30.9 1.0 CB A:ILE250 4.5 19.9 1.0 CA A:ILE250 4.6 20.3 1.0 CE2 A:TRP197 4.8 19.1 1.0 O A:HOH633 4.8 40.1 1.0 N A:TRP197 4.9 25.9 1.0 C14 A:I46401 4.9 17.9 1.0 CB A:LEU195 4.9 29.4 1.0

D.G.Brown, S.L.Irving. P38 Alpha Complex with AR117045 and AR117046 To Be Published.