Fluorine in PDB 2qd9: P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds

All present enzymatic activity of P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds:
2.7.11.24;

The structure of P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds, PDB code: 2qd9 was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.07 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.650, 74.360, 78.980, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 28.2

The binding sites of Fluorine atom in the P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds (pdb code 2qd9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds, PDB code: 2qd9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:27.9 occ:1.00 F33 A:LGF361 0.0 27.9 1.0 C13 A:LGF361 1.3 28.2 1.0 C12 A:LGF361 2.2 22.8 1.0 C14 A:LGF361 2.4 23.2 1.0 CB A:LEU104 3.3 20.9 1.0 C11 A:LGF361 3.5 19.5 1.0 C A:LEU104 3.6 21.2 1.0 C15 A:LGF361 3.6 20.4 1.0 O A:LEU104 3.7 22.8 1.0 CD1 A:LEU75 3.8 22.0 1.0 CB A:THR106 3.8 25.0 1.0 CD2 A:LEU86 3.8 22.0 1.0 N A:VAL105 3.9 19.8 1.0 CG2 A:THR106 4.0 22.8 1.0 C A:VAL105 4.0 23.1 1.0 CA A:LEU104 4.0 21.0 1.0 C10 A:LGF361 4.1 17.4 1.0 O A:VAL105 4.1 24.6 1.0 N A:THR106 4.2 23.5 1.0 CA A:VAL105 4.4 21.9 1.0 CD1 A:LEU104 4.5 21.4 1.0 CG A:LEU104 4.6 22.2 1.0 F32 A:LGF361 4.6 21.5 1.0 CA A:THR106 4.6 24.0 1.0 CD2 A:LEU75 4.7 30.6 1.0 CG A:LEU75 4.8 24.9 1.0 O A:GLY85 4.8 26.3 1.0 OG1 A:THR106 4.8 23.5 1.0 CG2 A:ILE84 4.9 27.4 1.0

Fluorine binding site 2 out of 2 in the P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38 Alpha Map Kinase Inhibitor Based on Heterobicyclic Scaffolds within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:21.5 occ:1.00 F32 A:LGF361 0.0 21.5 1.0 C11 A:LGF361 1.4 19.5 1.0 C12 A:LGF361 2.4 22.8 1.0 C10 A:LGF361 2.4 17.4 1.0 C9 A:LGF361 2.8 20.7 1.0 C1 A:LGF361 3.1 21.0 1.0 N5 A:LGF361 3.1 23.1 1.0 CB A:ALA51 3.5 25.1 1.0 C13 A:LGF361 3.5 28.2 1.0 CG1 A:VAL38 3.5 26.3 1.0 C15 A:LGF361 3.7 20.4 1.0 C A:ALA51 3.7 22.8 1.0 CB A:LYS53 3.7 21.1 1.0 O A:ALA51 3.8 23.4 1.0 N8 A:LGF361 3.8 23.4 1.0 N A:LYS53 3.9 19.4 1.0 C A:VAL52 3.9 22.1 1.0 CG2 A:THR106 4.0 22.8 1.0 N A:VAL52 4.0 23.0 1.0 C14 A:LGF361 4.0 23.2 1.0 CG2 A:VAL38 4.1 23.6 1.0 C6 A:LGF361 4.2 20.2 1.0 CA A:ALA51 4.2 24.4 1.0 CA A:LYS53 4.2 22.3 1.0 O A:VAL52 4.3 22.7 1.0 CA A:VAL52 4.4 23.5 1.0 O A:LEU104 4.5 22.8 1.0 CB A:VAL38 4.5 28.0 1.0 F33 A:LGF361 4.6 27.9 1.0 C7 A:LGF361 4.6 23.7 1.0 C2 A:LGF361 4.6 24.4 1.0 CG A:LYS53 5.0 28.3 1.0

T.G.Murali Dhar, S.T.Wrobleski, S.Lin, J.A.Furch, D.S.Nirschl, Y.Fan, G.Todderud, S.Pitt, A.M.Doweyko, J.S.Sack, A.Mathur, M.Mckinnon, J.C.Barrish, J.H.Dodd, G.L.Schieven, K.Leftheris. Synthesis and Sar of P38ALPHA Map Kinase Inhibitors Based on Heterobicyclic Scaffolds. Bioorg.Med.Chem.Lett. V. 17 5019 2007.
ISSN: ISSN 0960-894X
PubMed: 17664068
DOI: 10.1016/J.BMCL.2007.07.029