Fluorine in PDB 3w18: Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII

All present enzymatic activity of Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII:
2.7.11.1;

The structure of Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII, PDB code: 3w18 was solved by T.M.Oliveira, N.A.Kairies, R.A.Engh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.17 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.940, 85.860, 85.290, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 31.5

The binding sites of Fluorine atom in the Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII (pdb code 3w18). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII, PDB code: 3w18:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.6 occ:1.00 FA A:N13501 0.0 50.6 1.0 C30 A:N13501 1.5 49.4 1.0 C29 A:N13501 2.4 47.0 1.0 C31 A:N13501 2.5 49.1 1.0 OE1 A:GLN185 2.8 72.4 1.0 CD A:GLN185 3.0 72.8 1.0 CG A:GLN185 3.1 72.3 1.0 C28 A:N13501 3.7 45.5 1.0 C32 A:N13501 3.8 49.5 1.0 O A:LEU194 3.9 31.3 1.0 NE2 A:GLN185 4.0 73.6 1.0 CD2 A:LEU210 4.0 25.6 1.0 C33 A:N13501 4.3 47.6 1.0 CB A:GLN185 4.5 71.0 1.0 CB A:LEU194 4.7 31.8 1.0 NB A:N13501 4.7 43.8 1.0 CB A:LEU196 4.8 30.3 1.0 C A:LEU194 4.8 31.5 1.0

Fluorine binding site 2 out of 2 in the Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Aurora Kinase A Complexed to Benzoimidazole-Indazole Inhibitor XIII within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:48.9 occ:1.00 FA B:N13501 0.0 48.9 1.0 C30 B:N13501 1.7 46.5 1.0 O B:ALA273 2.6 56.2 1.0 C29 B:N13501 2.7 41.7 1.0 C31 B:N13501 2.8 47.1 1.0 C B:ALA273 3.8 56.0 1.0 OB B:N13501 3.9 37.3 1.0 C28 B:N13501 4.0 38.3 1.0 C32 B:N13501 4.1 44.8 1.0 CD2 B:LEU210 4.1 30.9 1.0 O B:LEU194 4.3 37.8 1.0 CA B:ALA273 4.4 54.5 1.0 CB B:LEU196 4.5 38.3 1.0 C33 B:N13501 4.6 39.7 1.0 N B:PHE275 4.7 63.0 1.0 N22 B:N13501 4.7 31.1 1.0 CA B:N13501 4.8 36.2 1.0 N B:LEU196 4.8 38.1 1.0 N B:ASP274 4.8 57.3 1.0 NB B:N13501 4.9 36.5 1.0 CB B:ALA273 5.0 54.3 1.0

T.M.Oliveira, N.A.Kairies, R.A.Engh. Flexibility and Multiple Conformations of the Activation and Glycine Rich Loops of Aurora A Accompanying Inhibitor Binding To Be Published.