Fluorine in PDB 4f4p: Syk in Complex with Ligand LASW836

All present enzymatic activity of Syk in Complex with Ligand LASW836:
2.7.10.2;

The structure of Syk in Complex with Ligand LASW836, PDB code: 4f4p was solved by M.Lopez, V.Segarra, B.Vidal, C.Wenzkowski, A.Jestel, S.Krapp, M.Blaesse, S.Nagel, P.Schreiner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.12 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.501, 84.227, 89.819, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 28.5

The binding sites of Fluorine atom in the Syk in Complex with Ligand LASW836 (pdb code 4f4p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Syk in Complex with Ligand LASW836, PDB code: 4f4p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Syk in Complex with Ligand LASW836


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Syk in Complex with Ligand LASW836 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:55.7 occ:1.00 F23 A:0SB701 0.0 55.7 1.0 C20 A:0SB701 1.4 44.6 1.0 F21 A:0SB701 2.2 55.6 1.0 F22 A:0SB701 2.2 49.8 1.0 C17 A:0SB701 2.3 41.3 1.0 OG A:SER511 3.0 49.4 0.5 C19 A:0SB701 3.0 40.9 1.0 C26 A:0SB701 3.2 61.2 1.0 C15 A:0SB701 3.2 40.8 1.0 C28 A:0SB701 3.3 62.3 1.0 CD1 A:LEU501 3.8 54.8 1.0 OG A:SER511 4.1 36.7 0.5 CB A:SER511 4.2 42.7 0.5 C18 A:0SB701 4.2 40.7 1.0 CB A:SER511 4.2 43.8 0.5 N29 A:0SB701 4.4 63.4 1.0 C14 A:0SB701 4.4 39.4 1.0 N24 A:0SB701 4.6 56.0 1.0 CE A:LYS402 4.6 77.4 1.0 N16 A:0SB701 4.8 38.8 1.0 CE A:MET448 4.8 75.7 1.0 NZ A:LYS402 4.9 75.0 1.0 CG A:LEU501 4.9 52.0 1.0 SD A:MET448 5.0 69.0 1.0 N A:ASP512 5.0 42.5 1.0

Fluorine binding site 2 out of 3 in the Syk in Complex with Ligand LASW836


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Syk in Complex with Ligand LASW836 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:55.6 occ:1.00 F21 A:0SB701 0.0 55.6 1.0 C20 A:0SB701 1.4 44.6 1.0 F23 A:0SB701 2.2 55.7 1.0 F22 A:0SB701 2.2 49.8 1.0 C17 A:0SB701 2.3 41.3 1.0 C19 A:0SB701 2.7 40.9 1.0 CE A:MET448 2.9 75.7 1.0 C15 A:0SB701 3.6 40.8 1.0 SD A:MET448 3.7 69.0 1.0 C18 A:0SB701 4.1 40.7 1.0 CE A:LYS402 4.2 77.4 1.0 CG1 A:VAL385 4.4 75.9 1.0 CB A:LYS402 4.5 76.0 1.0 CB A:ALA400 4.5 65.5 1.0 C14 A:0SB701 4.7 39.4 1.0 OG A:SER511 4.7 49.4 0.5 N A:LYS402 4.8 76.6 1.0 C26 A:0SB701 4.9 61.2 1.0 N16 A:0SB701 4.9 38.8 1.0 NZ A:LYS402 4.9 75.0 1.0

Fluorine binding site 3 out of 3 in the Syk in Complex with Ligand LASW836


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Syk in Complex with Ligand LASW836 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:49.8 occ:1.00 F22 A:0SB701 0.0 49.8 1.0 C20 A:0SB701 1.4 44.6 1.0 F23 A:0SB701 2.2 55.7 1.0 F21 A:0SB701 2.2 55.6 1.0 C17 A:0SB701 2.4 41.3 1.0 C15 A:0SB701 2.8 40.8 1.0 CG1 A:VAL385 3.1 75.9 1.0 C26 A:0SB701 3.2 61.2 1.0 CG2 A:VAL385 3.4 80.8 1.0 C19 A:0SB701 3.6 40.9 1.0 CB A:VAL385 3.9 81.3 1.0 C2 A:0SB701 4.2 48.0 1.0 C14 A:0SB701 4.2 39.4 1.0 C28 A:0SB701 4.3 62.3 1.0 N24 A:0SB701 4.3 56.0 1.0 N8 A:0SB701 4.4 37.8 1.0 C1 A:0SB701 4.5 50.5 1.0 CE A:LYS402 4.5 77.4 1.0 C18 A:0SB701 4.8 40.7 1.0 C4 A:0SB701 4.9 45.1 1.0 CB A:ALA400 4.9 65.5 1.0 N16 A:0SB701 5.0 38.8 1.0

M.Castillo, P.Forns, M.Erra, M.Mir, M.Lopez, M.Maldonado, A.Orellana, C.Carreno, I.Ramis, M.Miralpeix, B.Vidal. Highly Potent Aminopyridines As Syk Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 22 5419 2012.
ISSN: ISSN 0960-894X
PubMed: 22877633
DOI: 10.1016/J.BMCL.2012.07.045