Fluorine in PDB 3hub: Human P38 Map Kinase in Complex with Scios-469

All present enzymatic activity of Human P38 Map Kinase in Complex with Scios-469:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with Scios-469, PDB code: 3hub was solved by C.Gruetter, J.R.Simard, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.72 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.010, 69.610, 74.440, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 29.2

The structure of Human P38 Map Kinase in Complex with Scios-469 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with Scios-469 (pdb code 3hub). 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 P38 Map Kinase in Complex with Scios-469, PDB code: 3hub:

Fluorine binding site 1 out of 1 in the Human P38 Map Kinase in Complex with Scios-469


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 Scios-469 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:24.5 occ:1.00 FAI A:469361 0.0 24.5 1.0 CAX A:469361 1.4 24.5 1.0 CAL A:469361 2.4 22.9 1.0 CAK A:469361 2.4 20.8 1.0 CB A:LEU104 3.3 24.0 1.0 CD1 A:LEU75 3.6 26.0 1.0 CAN A:469361 3.7 24.3 1.0 CD2 A:LEU86 3.7 22.9 1.0 CAM A:469361 3.7 21.5 1.0 C A:LEU104 3.9 22.5 1.0 CB A:THR106 3.9 20.6 1.0 N A:VAL105 4.0 22.0 1.0 C A:VAL105 4.1 19.2 1.0 O A:LEU104 4.1 21.0 1.0 O A:VAL105 4.2 19.9 1.0 CAZ A:469361 4.2 25.2 1.0 CG2 A:THR106 4.2 19.1 1.0 CA A:LEU104 4.2 23.9 1.0 N A:THR106 4.2 19.0 1.0 CD1 A:LEU104 4.3 26.9 1.0 CG A:LEU104 4.4 25.6 1.0 CA A:VAL105 4.5 19.4 1.0 O A:GLY85 4.7 22.8 1.0 CA A:THR106 4.7 20.6 1.0 CG A:LEU75 4.8 24.5 1.0 OG1 A:THR106 4.8 21.5 1.0 CD2 A:LEU75 4.9 23.8 1.0 CG A:LEU86 4.9 23.3 1.0

J.R.Simard, M.Getlik, C.Grutter, R.Schneider, S.Wulfert, D.Rauh. Fluorophore Labeling of the Glycine-Rich Loop As A Method of Identifying Inhibitors That Bind to Active and Inactive Kinase Conformations. J.Am.Chem.Soc. V. 132 4152 2010.
ISSN: ISSN 0002-7863
PubMed: 20201574
DOI: 10.1021/JA908083E