Fluorine in PDB 3que: Human P38 Map Kinase in Complex with Skepinone-L

All present enzymatic activity of Human P38 Map Kinase in Complex with Skepinone-L:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with Skepinone-L, PDB code: 3que was solved by C.Gruetter, S.Mayer-Wrangowski, A.Richters, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.408, 74.016, 77.470, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 31.1

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with Skepinone-L (pdb code 3que). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human P38 Map Kinase in Complex with Skepinone-L, PDB code: 3que:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human P38 Map Kinase in Complex with Skepinone-L


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38 Map Kinase in Complex with Skepinone-L within 5.0Å range: probe atom residue distance (Å) B Occ A:F362 b:28.3 occ:1.00 FAD A:3FF362 0.0 28.3 1.0 CAV A:3FF362 1.4 28.5 1.0 CAL A:3FF362 2.4 27.5 1.0 CAF A:3FF362 2.4 28.3 1.0 CB A:LEU104 3.3 30.1 1.0 C A:LEU104 3.6 29.8 1.0 CAX A:3FF362 3.6 27.2 1.0 CAJ A:3FF362 3.7 28.1 1.0 N A:VAL105 3.7 29.4 1.0 CD2 A:LEU86 3.7 24.3 1.0 C A:VAL105 3.7 28.9 1.0 O A:LEU104 3.7 29.5 1.0 O A:VAL105 3.8 28.8 1.0 CB A:THR106 3.8 28.9 1.0 N A:THR106 4.0 28.4 1.0 CA A:LEU104 4.0 30.3 1.0 CA A:VAL105 4.1 29.4 1.0 CBB A:3FF362 4.1 26.4 1.0 CD1 A:LEU104 4.3 31.5 1.0 CD1 A:LEU75 4.4 20.9 1.0 CG2 A:THR106 4.4 27.2 1.0 CG A:LEU104 4.4 30.5 1.0 O A:GLY85 4.4 30.2 1.0 CA A:THR106 4.5 28.7 1.0 FAE A:3FF362 4.7 25.3 1.0 OG1 A:THR106 4.7 28.8 1.0 O A:ALA51 4.9 26.2 1.0 CG A:LEU86 5.0 27.2 1.0

Fluorine binding site 2 out of 2 in the Human P38 Map Kinase in Complex with Skepinone-L


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human P38 Map Kinase in Complex with Skepinone-L within 5.0Å range: probe atom residue distance (Å) B Occ A:F362 b:25.3 occ:1.00 FAE A:3FF362 0.0 25.3 1.0 CAX A:3FF362 1.4 27.2 1.0 CAL A:3FF362 2.3 27.5 1.0 CBB A:3FF362 2.4 26.4 1.0 CAG A:3FF362 2.9 27.2 1.0 NAS A:3FF362 2.9 27.3 1.0 CAW A:3FF362 3.1 27.8 1.0 CB A:ALA51 3.3 26.2 1.0 O A:ALA51 3.4 26.2 1.0 C A:ALA51 3.6 26.5 1.0 CAV A:3FF362 3.6 28.5 1.0 CG1 A:VAL38 3.7 33.7 1.0 CAJ A:3FF362 3.7 28.1 1.0 CB A:LYS53 3.7 27.3 1.0 CG2 A:VAL38 3.8 31.9 1.0 N A:LYS53 3.8 26.2 1.0 CAK A:3FF362 3.9 29.5 1.0 C A:VAL52 4.0 26.1 1.0 CA A:ALA51 4.0 27.2 1.0 N A:VAL52 4.1 25.7 1.0 CAF A:3FF362 4.2 28.3 1.0 CA A:LYS53 4.2 26.7 1.0 CAM A:3FF362 4.2 29.8 1.0 CA A:VAL52 4.3 26.3 1.0 CB A:VAL38 4.3 33.3 1.0 CG2 A:THR106 4.3 27.2 1.0 O A:VAL52 4.5 25.7 1.0 O A:LEU104 4.5 29.5 1.0 CG A:LYS53 4.7 29.4 1.0 FAD A:3FF362 4.7 28.3 1.0 CD A:LYS53 4.8 35.9 1.0 CBC A:3FF362 4.8 32.0 1.0 CBA A:3FF362 5.0 31.5 1.0

S.C.Koeberle, J.Romir, S.Fischer, A.Koeberle, V.Schattel, W.Albrecht, C.Grutter, O.Werz, D.Rauh, T.Stehle, S.A.Laufer. Skepinone-L Is A Selective P38 Mitogen-Activated Protein Kinase Inhibitor. Nat.Chem.Biol. V. 8 141 2012.
ISSN: ISSN 1552-4450
PubMed: 22198732
DOI: 10.1038/NCHEMBIO.761