Fluorine in PDB 3l8s: Human P38 Map Kinase in Complex with Cp-547632

All present enzymatic activity of Human P38 Map Kinase in Complex with Cp-547632:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with Cp-547632, PDB code: 3l8s 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)	40.00 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.980, 69.100, 74.300, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 30.7

The structure of Human P38 Map Kinase in Complex with Cp-547632 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with Cp-547632 (pdb code 3l8s). 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 Cp-547632, PDB code: 3l8s:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human P38 Map Kinase in Complex with Cp-547632


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 Cp-547632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:68.8 occ:1.00 FAD A:BFF361 0.0 68.8 1.0 CAZ A:BFF361 1.3 67.0 1.0 CAG A:BFF361 2.3 65.8 1.0 CBC A:BFF361 2.4 66.5 1.0 CAQ A:BFF361 2.8 66.3 1.0 CB A:ALA51 3.3 37.5 1.0 CB A:LYS53 3.3 45.5 1.0 OAU A:BFF361 3.4 66.0 1.0 O A:ALA51 3.4 37.4 1.0 C A:ALA51 3.5 38.0 1.0 CAY A:BFF361 3.6 65.8 1.0 N A:LYS53 3.6 44.6 1.0 CG1 A:VAL38 3.6 44.8 1.0 CBA A:BFF361 3.7 67.7 1.0 N A:VAL52 3.8 39.9 1.0 CA A:LYS53 3.8 45.6 1.0 C A:VAL52 3.9 43.5 1.0 CA A:ALA51 4.0 37.5 1.0 CAH A:BFF361 4.1 66.3 1.0 CA A:VAL52 4.2 41.6 1.0 CG A:LYS53 4.2 46.2 1.0 CG2 A:VAL38 4.2 45.0 1.0 CBB A:BFF361 4.3 66.3 1.0 CD A:LYS53 4.4 45.5 1.0 O A:VAL52 4.4 44.5 1.0 CB A:VAL38 4.5 45.8 1.0 O A:LEU104 4.6 35.5 1.0 CG2 A:THR106 4.7 27.8 1.0 NAR A:BFF361 4.8 66.0 1.0 FAE A:BFF361 4.8 67.8 1.0

Fluorine binding site 2 out of 2 in the Human P38 Map Kinase in Complex with Cp-547632


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 Cp-547632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:67.8 occ:1.00 FAE A:BFF361 0.0 67.8 1.0 CBA A:BFF361 1.4 67.7 1.0 CAH A:BFF361 2.4 66.3 1.0 CBC A:BFF361 2.4 66.5 1.0 CAQ A:BFF361 2.8 66.3 1.0 OAU A:BFF361 3.3 66.0 1.0 CD1 A:ILE84 3.6 31.6 1.0 CAY A:BFF361 3.7 65.8 1.0 CAZ A:BFF361 3.7 67.0 1.0 CAG A:BFF361 4.2 65.8 1.0 CBB A:BFF361 4.4 66.3 1.0 FAD A:BFF361 4.8 68.8 1.0 CG2 A:THR106 4.9 27.8 1.0 NAA A:BFF361 5.0 64.6 1.0 CG1 A:ILE84 5.0 29.0 1.0 NAR A:BFF361 5.0 66.0 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