Fluorine in PDB 3fi4: P38 Kinase Crystal Structure in Complex with RO4499

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with RO4499:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with RO4499, PDB code: 3fi4 was solved by A.Kuglstatter, M.Knapp, P.Dunten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.91 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.524, 85.828, 123.859, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 23.8

The structure of P38 Kinase Crystal Structure in Complex with RO4499 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 RO4499 (pdb code 3fi4). 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 RO4499, PDB code: 3fi4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Kinase Crystal Structure in Complex with RO4499


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 RO4499 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:23.1 occ:1.00 FAD A:FI4361 0.0 23.1 1.0 CAU A:FI4361 1.3 24.7 1.0 CAL A:FI4361 2.4 24.1 1.0 CAX A:FI4361 2.4 25.5 1.0 OAS A:FI4361 2.8 28.3 1.0 CAW A:FI4361 3.2 29.7 1.0 NAP A:FI4361 3.3 29.4 1.0 CB A:LYS53 3.4 26.1 1.0 CB A:ALA51 3.5 24.1 1.0 N A:LYS53 3.5 25.5 1.0 O A:ALA51 3.6 23.8 1.0 C A:ALA51 3.6 24.0 1.0 CG1 A:VAL38 3.6 32.6 1.0 CAT A:FI4361 3.6 24.9 1.0 CAK A:FI4361 3.6 24.5 1.0 C A:VAL52 3.8 24.9 1.0 CG2 A:VAL38 3.8 33.0 1.0 N A:VAL52 3.9 24.1 1.0 CA A:LYS53 3.9 26.2 1.0 CAH A:FI4361 4.1 24.0 1.0 CA A:ALA51 4.2 24.3 1.0 CA A:VAL52 4.2 24.3 1.0 NAO A:FI4361 4.2 29.9 1.0 O A:VAL52 4.2 24.6 1.0 CBB A:FI4361 4.3 29.4 1.0 CB A:VAL38 4.3 33.1 1.0 O A:LEU104 4.4 21.4 1.0 CG2 A:THR106 4.4 20.1 1.0 CG A:LYS53 4.5 26.6 1.0 CD A:LYS53 4.5 26.9 1.0 FAC A:FI4361 4.7 25.2 1.0 CE A:LYS53 4.9 26.4 1.0

Fluorine binding site 2 out of 2 in the P38 Kinase Crystal Structure in Complex with RO4499


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 RO4499 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:25.2 occ:1.00 FAC A:FI4361 0.0 25.2 1.0 CAT A:FI4361 1.3 24.9 1.0 CAH A:FI4361 2.4 24.0 1.0 CAL A:FI4361 2.4 24.1 1.0 N A:VAL105 3.2 21.0 1.0 CB A:LEU104 3.2 21.5 1.0 CD1 A:LEU86 3.3 22.1 1.0 C A:VAL105 3.3 20.7 1.0 C A:LEU104 3.4 21.4 1.0 O A:VAL105 3.5 21.0 1.0 CAK A:FI4361 3.6 24.5 1.0 CAU A:FI4361 3.6 24.7 1.0 N A:THR106 3.7 20.6 1.0 CB A:THR106 3.7 21.0 1.0 CA A:VAL105 3.7 20.9 1.0 CA A:LEU104 3.8 21.7 1.0 O A:LEU104 3.9 21.4 1.0 CD1 A:LEU75 4.0 22.8 1.0 CG2 A:THR106 4.1 20.1 1.0 CAX A:FI4361 4.1 25.5 1.0 CA A:THR106 4.3 20.9 1.0 CG A:LEU104 4.4 21.7 1.0 O A:GLY85 4.5 24.6 1.0 CD1 A:LEU104 4.7 20.6 1.0 CD2 A:LEU75 4.7 21.9 1.0 FAD A:FI4361 4.7 23.1 1.0 OG1 A:THR106 4.8 20.9 1.0 CG A:LEU86 4.8 24.3 1.0 CD2 A:LEU104 4.8 22.5 1.0 CG A:LEU75 4.9 22.4 1.0 CA A:LEU86 4.9 23.8 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.