Fluorine in PDB 3fkn: P38 Kinase Crystal Structure in Complex with RO7125

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with RO7125:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with RO7125, PDB code: 3fkn was solved by A.Kuglstatter, M.Ghate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.86 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.461, 87.215, 124.869, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.2

The structure of P38 Kinase Crystal Structure in Complex with RO7125 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with RO7125 (pdb code 3fkn). 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 Kinase Crystal Structure in Complex with RO7125, PDB code: 3fkn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Kinase Crystal Structure in Complex with RO7125


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38 Kinase Crystal Structure in Complex with RO7125 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:25.4 occ:1.00 F25 A:FKN361 0.0 25.4 1.0 C16 A:FKN361 1.4 24.8 1.0 C15 A:FKN361 2.4 24.3 1.0 C11 A:FKN361 2.4 24.9 1.0 O10 A:FKN361 2.8 26.8 1.0 C3 A:FKN361 3.1 26.9 1.0 N4 A:FKN361 3.2 27.0 1.0 CB A:LYS53 3.4 28.6 1.0 CG1 A:VAL38 3.5 29.6 1.0 CB A:ALA51 3.5 25.8 1.0 C14 A:FKN361 3.6 24.9 1.0 CG2 A:VAL38 3.7 29.2 1.0 C12 A:FKN361 3.7 24.8 1.0 O A:ALA51 3.7 25.5 1.0 N A:LYS53 3.7 27.7 1.0 C A:ALA51 3.8 26.0 1.0 N2 A:FKN361 4.0 27.1 1.0 CA A:LYS53 4.0 28.6 1.0 C A:VAL52 4.0 27.2 1.0 N A:VAL52 4.1 26.2 1.0 C13 A:FKN361 4.1 24.6 1.0 C6 A:FKN361 4.2 26.8 1.0 CB A:VAL38 4.2 30.1 1.0 CA A:ALA51 4.3 26.1 1.0 CG2 A:THR106 4.3 21.3 1.0 CG A:LYS53 4.4 29.7 1.0 CA A:VAL52 4.5 26.5 1.0 O A:VAL52 4.5 27.1 1.0 O A:LEU104 4.5 23.5 1.0 CD A:LYS53 4.6 30.9 1.0 F17 A:FKN361 4.7 24.9 1.0 C1 A:FKN361 4.8 27.4 1.0 C5 A:FKN361 4.9 27.2 1.0

Fluorine binding site 2 out of 2 in the P38 Kinase Crystal Structure in Complex with RO7125


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38 Kinase Crystal Structure in Complex with RO7125 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:24.9 occ:1.00 F17 A:FKN361 0.0 24.9 1.0 C14 A:FKN361 1.3 24.9 1.0 C15 A:FKN361 2.4 24.3 1.0 C13 A:FKN361 2.4 24.6 1.0 CB A:LEU104 3.2 24.0 1.0 C A:LEU104 3.3 23.8 1.0 N A:VAL105 3.3 22.9 1.0 C A:VAL105 3.4 22.3 1.0 CD1 A:LEU86 3.4 26.1 1.0 O A:LEU104 3.6 23.5 1.0 N A:THR106 3.6 22.3 1.0 C16 A:FKN361 3.6 24.8 1.0 O A:VAL105 3.6 22.1 1.0 C12 A:FKN361 3.6 24.8 1.0 CB A:THR106 3.7 22.1 1.0 CA A:VAL105 3.8 22.6 1.0 CA A:LEU104 3.8 23.9 1.0 CD1 A:LEU75 4.1 24.6 1.0 CG2 A:THR106 4.1 21.3 1.0 C11 A:FKN361 4.1 24.9 1.0 CA A:THR106 4.2 22.0 1.0 CG A:LEU104 4.4 23.7 1.0 O A:GLY85 4.6 26.5 1.0 CD1 A:LEU104 4.7 24.6 1.0 F25 A:FKN361 4.7 25.4 1.0 O A:ALA51 4.8 25.5 1.0 OG1 A:THR106 4.8 20.7 1.0 CD2 A:LEU75 4.9 23.2 1.0 CD2 A:LEU104 4.9 23.2 1.0 CG A:LEU86 4.9 26.8 1.0

N.Arora, C.Williams, W.Delano, D.Will, A.Kuglstatter. Mapping Binding Pocket Volume: Potential Applications Towards Ligand Design and Selectivity To Be Published.