Fluorine in PDB 6qdz: P38 Alpha Complex with AR117045

All present enzymatic activity of P38 Alpha Complex with AR117045:
2.7.11.24;

The structure of P38 Alpha Complex with AR117045, PDB code: 6qdz 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)	27.90 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.351, 73.990, 77.671, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 24.6

The binding sites of Fluorine atom in the P38 Alpha Complex with AR117045 (pdb code 6qdz). 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 AR117045, PDB code: 6qdz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Alpha Complex with AR117045


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 AR117045 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:25.5 occ:1.00 F18 A:I46401 0.0 25.5 1.0 C10 A:I46401 1.3 22.6 1.0 C4 A:I46401 2.3 22.1 1.0 C3 A:I46401 2.3 22.7 1.0 CD1 A:ILE259 3.2 33.9 1.0 CG1 A:ILE259 3.5 33.5 1.0 C2 A:I46401 3.6 20.9 1.0 C1 A:I46401 3.6 21.5 1.0 CG2 A:ILE259 3.8 32.9 1.0 CG A:PRO242 3.9 22.8 1.0 CD1 A:LEU232 4.0 31.2 1.0 CD1 A:LEU236 4.1 25.4 1.0 C9 A:I46401 4.1 20.4 1.0 CD A:PRO242 4.3 23.6 1.0 CB A:ILE259 4.3 32.2 1.0 CD2 A:LEU236 4.4 24.1 1.0 CD2 A:LEU195 4.4 27.1 1.0 CD2 A:LEU232 4.4 32.3 1.0 CD1 A:LEU195 4.6 27.0 1.0 CG A:LEU232 4.7 31.5 1.0 CG A:LEU236 4.8 23.7 1.0 CG A:LEU195 5.0 26.9 1.0

Fluorine binding site 2 out of 2 in the P38 Alpha Complex with AR117045


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 AR117045 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:21.9 occ:1.00 F19 A:I46401 0.0 21.9 1.0 C12 A:I46401 1.3 21.2 1.0 N16 A:I46401 2.2 20.6 1.0 C7 A:I46401 2.3 20.3 1.0 O A:HOH630 3.2 36.2 1.0 C6 A:I46401 3.4 19.1 1.0 CD2 A:LEU195 3.5 27.1 1.0 C11 A:I46401 3.6 19.6 1.0 CB A:TRP197 3.7 21.6 1.0 CG A:TRP197 3.7 20.2 1.0 CD1 A:TRP197 3.8 20.8 1.0 CG2 A:ILE250 3.8 17.8 1.0 C5 A:I46401 4.0 18.8 1.0 CG1 A:ILE250 4.3 18.4 1.0 O A:HOH643 4.4 53.6 1.0 CD2 A:TRP197 4.4 20.1 1.0 CB A:ILE250 4.5 18.3 1.0 CG A:LEU195 4.5 26.9 1.0 CA A:TRP197 4.5 22.7 1.0 NE1 A:TRP197 4.5 21.5 1.0 CA A:ILE250 4.6 19.2 1.0 CE2 A:TRP197 4.8 20.6 1.0 C14 A:I46401 4.8 20.3 1.0 CB A:LEU195 4.9 26.8 1.0 N A:TRP197 4.9 24.9 1.0

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