Fluorine in PDB 2ewa: Dual Binding Mode of Pyridinylimidazole to Map Kinase P38

All present enzymatic activity of Dual Binding Mode of Pyridinylimidazole to Map Kinase P38:
2.7.1.37;

The structure of Dual Binding Mode of Pyridinylimidazole to Map Kinase P38, PDB code: 2ewa was solved by L.Delarbre, S.Pouzieux, J.-P.Guilloteau, N.Michot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.192, 74.650, 78.261, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 27.9

The binding sites of Fluorine atom in the Dual Binding Mode of Pyridinylimidazole to Map Kinase P38 (pdb code 2ewa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Dual Binding Mode of Pyridinylimidazole to Map Kinase P38, PDB code: 2ewa:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Dual Binding Mode of Pyridinylimidazole to Map Kinase P38


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dual Binding Mode of Pyridinylimidazole to Map Kinase P38 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:45.5 occ:0.50 FD3 A:SB2361 0.0 45.5 0.5 FD3 A:SB2361 1.0 29.2 0.5 CD3 A:SB2361 1.4 45.1 0.5 CD3 A:SB2361 2.1 28.2 0.5 CD2 A:SB2361 2.4 45.6 0.5 CD4 A:SB2361 2.5 45.6 0.5 CD2 A:SB2361 2.8 30.2 0.5 N A:VAL105 3.1 31.4 1.0 C A:VAL105 3.2 29.3 1.0 C A:LEU104 3.3 33.4 1.0 O A:VAL105 3.3 27.1 1.0 CB A:LEU104 3.3 33.0 1.0 CD4 A:SB2361 3.3 30.3 0.5 CD1 A:LEU86 3.4 34.9 1.0 CA A:VAL105 3.5 30.6 1.0 N A:THR106 3.6 29.5 1.0 CB A:THR106 3.6 31.7 1.0 O A:LEU104 3.7 33.1 1.0 CD1 A:SB2361 3.7 45.3 0.5 CD5 A:SB2361 3.8 45.8 0.5 CA A:LEU104 3.8 32.7 1.0 CG2 A:THR106 4.0 29.7 1.0 CD1 A:SB2361 4.2 29.9 0.5 CA A:THR106 4.2 32.0 1.0 CD6 A:SB2361 4.3 46.1 0.5 CD5 A:SB2361 4.5 32.3 0.5 CD1 A:LEU75 4.6 34.8 1.0 CG A:LEU104 4.6 33.8 1.0 OG1 A:THR106 4.7 31.1 1.0 O A:ALA51 4.8 36.7 1.0 CD1 A:ILE84 4.8 35.9 1.0 CD1 A:LEU104 4.8 33.7 1.0 CG A:LEU86 4.9 36.8 1.0 O A:GLY85 4.9 33.8 1.0 CD6 A:SB2361 4.9 32.7 0.5

Fluorine binding site 2 out of 2 in the Dual Binding Mode of Pyridinylimidazole to Map Kinase P38


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Dual Binding Mode of Pyridinylimidazole to Map Kinase P38 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:29.2 occ:0.50 FD3 A:SB2361 0.0 29.2 0.5 CD3 A:SB2361 0.8 45.1 0.5 FD3 A:SB2361 1.0 45.5 0.5 CD3 A:SB2361 1.4 28.2 0.5 CD4 A:SB2361 1.6 45.6 0.5 CD2 A:SB2361 2.1 45.6 0.5 CD2 A:SB2361 2.4 30.2 0.5 CD4 A:SB2361 2.5 30.3 0.5 CD5 A:SB2361 2.9 45.8 0.5 C A:LEU104 3.0 33.4 1.0 O A:LEU104 3.0 33.1 1.0 CB A:LEU104 3.1 33.0 1.0 N A:VAL105 3.2 31.4 1.0 CD1 A:SB2361 3.2 45.3 0.5 CD6 A:SB2361 3.5 46.1 0.5 C A:VAL105 3.5 29.3 1.0 CA A:VAL105 3.6 30.6 1.0 CA A:LEU104 3.6 32.7 1.0 CD1 A:SB2361 3.7 29.9 0.5 CD5 A:SB2361 3.8 32.3 0.5 N A:THR106 3.8 29.5 1.0 O A:VAL105 3.9 27.1 1.0 CB A:THR106 4.1 31.7 1.0 CG2 A:THR106 4.1 29.7 1.0 O A:ALA51 4.2 36.7 1.0 CD6 A:SB2361 4.3 32.7 0.5 CD1 A:LEU86 4.3 34.9 1.0 CG A:LEU104 4.5 33.8 1.0 CA A:THR106 4.5 32.0 1.0 CB A:LYS53 4.6 44.4 1.0 N A:LYS53 4.7 44.8 1.0 CD1 A:LEU104 4.7 33.7 1.0 N A:LEU104 4.7 30.6 1.0 CC4 A:SB2361 5.0 45.9 0.5 CD1 A:LEU75 5.0 34.8 1.0

M.Vogtherr, K.Saxena, S.Hoelder, S.Grimme, M.Betz, U.Schieborr, B.Pescatore, M.Robin, L.Delarbre, T.Langer, K.U.Wendt, H.Schwalbe. uc(Nmr) Characterization of Kinase P38 Dynamics in Free and Ligand-Bound Forms. Angew.Chem.Int.Ed.Engl. V. 45 993 2006.
ISSN: ISSN 1433-7851
PubMed: 16374788
DOI: 10.1002/ANIE.200502770