Fluorine in PDB 5ml5: Human P38ALPHA Mapk in Complex with Imidazolyl Pyridine Inhibitor 11B

All present enzymatic activity of Human P38ALPHA Mapk in Complex with Imidazolyl Pyridine Inhibitor 11B:
2.7.11.24;

The structure of Human P38ALPHA Mapk in Complex with Imidazolyl Pyridine Inhibitor 11B, PDB code: 5ml5 was solved by M.Buehrmann, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.01 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.500, 69.390, 74.140, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24

The binding sites of Fluorine atom in the Human P38ALPHA Mapk in Complex with Imidazolyl Pyridine Inhibitor 11B (pdb code 5ml5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human P38ALPHA Mapk in Complex with Imidazolyl Pyridine Inhibitor 11B, PDB code: 5ml5:

Fluorine binding site 1 out of 1 in the Human P38ALPHA Mapk in Complex with Imidazolyl Pyridine Inhibitor 11B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38ALPHA Mapk in Complex with Imidazolyl Pyridine Inhibitor 11B within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:18.1 occ:1.00 FAD A:1VI404 0.0 18.1 1.0 CAG A:1VI404 1.4 17.1 1.0 CAF A:1VI404 2.4 15.8 1.0 CAH A:1VI404 2.4 18.7 1.0 N A:VAL105 3.1 18.6 1.0 C A:LEU104 3.2 17.2 1.0 C A:VAL105 3.3 17.2 1.0 CB A:LEU104 3.3 17.2 1.0 N A:THR106 3.5 17.4 1.0 O A:LEU104 3.5 16.6 1.0 CA A:VAL105 3.6 19.5 1.0 O A:VAL105 3.6 17.4 1.0 CB A:THR106 3.7 17.4 1.0 CAE A:1VI404 3.7 15.8 1.0 CAI A:1VI404 3.7 18.9 1.0 CA A:LEU104 3.8 16.3 1.0 CG2 A:THR106 3.8 17.4 1.0 CD1 A:LEU86 3.8 17.2 1.0 CA A:THR106 4.2 17.0 1.0 CAW A:1VI404 4.3 19.0 1.0 CD1 A:LEU75 4.4 21.3 1.0 CG A:LEU104 4.6 17.9 1.0 O A:ALA51 4.6 17.4 1.0 CD1 A:LEU104 4.8 21.9 1.0 OG1 A:THR106 4.9 17.2 1.0

J.Halekotte, L.Witt, C.Ianes, M.Kruger, M.Buhrmann, D.Rauh, C.Pichlo, E.Brunstein, A.Luxenburger, U.Baumann, U.Knippschild, J.Bischof, C.Peifer. Optimized 4,5-Diarylimidazoles As Potent/Selective Inhibitors of Protein Kinase CK1 Delta and Their Structural Relation to P38 Alpha Mapk. Molecules V. 22 2017.
ISSN: ESSN 1420-3049
PubMed: 28338621
DOI: 10.3390/MOLECULES22040522