Fluorine in PDB 3fmm: P38 Kinase Crystal Structure in Complex with RO6226

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with RO6226:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with RO6226, PDB code: 3fmm 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)	33.98 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.802, 87.369, 124.510, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.2

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with RO6226 (pdb code 3fmm). 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 RO6226, PDB code: 3fmm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Kinase Crystal Structure in Complex with RO6226


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 RO6226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:32.3 occ:1.00 F26 A:XI2361 0.0 32.3 1.0 C22 A:XI2361 1.3 32.5 1.0 C23 A:XI2361 2.4 31.7 1.0 C21 A:XI2361 2.4 31.6 1.0 CB A:LEU104 3.2 30.9 1.0 C A:LEU104 3.3 30.7 1.0 N A:VAL105 3.3 29.9 1.0 CD1 A:LEU86 3.4 32.5 1.0 C A:VAL105 3.5 28.7 1.0 O A:LEU104 3.6 30.8 1.0 C24 A:XI2361 3.6 31.7 1.0 C20 A:XI2361 3.7 32.1 1.0 N A:THR106 3.7 28.4 1.0 O A:VAL105 3.7 28.3 1.0 CB A:THR106 3.7 28.4 1.0 CA A:LEU104 3.8 31.1 1.0 CA A:VAL105 3.8 29.1 1.0 CG2 A:THR106 4.1 27.6 1.0 C19 A:XI2361 4.1 31.7 1.0 CA A:THR106 4.3 28.2 1.0 CD1 A:LEU75 4.3 31.3 1.0 CG A:LEU104 4.4 30.8 1.0 O A:GLY85 4.5 32.7 1.0 CD2 A:LEU75 4.7 30.7 1.0 CD1 A:LEU104 4.7 31.5 1.0 F25 A:XI2361 4.7 31.5 1.0 OG1 A:THR106 4.8 27.6 1.0 CG A:LEU86 4.8 33.1 1.0 O A:ALA51 4.9 31.5 1.0 CD2 A:LEU104 4.9 30.6 1.0

Fluorine binding site 2 out of 2 in the P38 Kinase Crystal Structure in Complex with RO6226


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 RO6226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:31.5 occ:1.00 F25 A:XI2361 0.0 31.5 1.0 C24 A:XI2361 1.3 31.7 1.0 C19 A:XI2361 2.4 31.7 1.0 C23 A:XI2361 2.4 31.7 1.0 O18 A:XI2361 2.8 32.8 1.0 C3 A:XI2361 3.0 32.9 1.0 N4 A:XI2361 3.1 32.8 1.0 CG1 A:VAL38 3.4 37.6 1.0 CB A:LYS53 3.4 34.7 1.0 CB A:ALA51 3.4 31.6 1.0 O A:ALA51 3.5 31.5 1.0 C A:ALA51 3.6 31.8 1.0 C20 A:XI2361 3.6 32.1 1.0 C22 A:XI2361 3.6 32.5 1.0 N A:LYS53 3.7 33.8 1.0 CG2 A:VAL38 3.9 37.5 1.0 C A:VAL52 3.9 33.1 1.0 N2 A:XI2361 4.0 33.3 1.0 N A:VAL52 4.0 32.1 1.0 CA A:LYS53 4.1 34.8 1.0 C6 A:XI2361 4.1 32.8 1.0 C21 A:XI2361 4.1 31.6 1.0 CA A:ALA51 4.2 31.9 1.0 CG2 A:THR106 4.2 27.6 1.0 CB A:VAL38 4.2 38.0 1.0 O A:VAL52 4.3 33.0 1.0 CA A:VAL52 4.4 32.5 1.0 CG A:LYS53 4.4 36.2 1.0 O A:LEU104 4.5 30.8 1.0 CD A:LYS53 4.6 36.6 1.0 F26 A:XI2361 4.7 32.3 1.0 C1 A:XI2361 4.8 33.4 1.0 C5 A:XI2361 4.9 33.2 1.0 N7 A:XI2361 5.0 32.3 1.0

M.Soth, A.Kuglstatter, T.Gabriel. P38 Kinase Crystal Structure in Complex with RO6226 To Be Published.