Fluorine in PDB 3h0z: Aurora A in Complex with A Bisanilinopyrimidine

All present enzymatic activity of Aurora A in Complex with A Bisanilinopyrimidine:
2.7.11.1;

The structure of Aurora A in Complex with A Bisanilinopyrimidine, PDB code: 3h0z was solved by C.Wiesmann, M.H.Ultsch, A.G.Cochran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.712, 86.875, 122.752, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 28.6

The structure of Aurora A in Complex with A Bisanilinopyrimidine also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Aurora A in Complex with A Bisanilinopyrimidine (pdb code 3h0z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Aurora A in Complex with A Bisanilinopyrimidine, PDB code: 3h0z:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aurora A in Complex with A Bisanilinopyrimidine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora A in Complex with A Bisanilinopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:56.6 occ:1.00 F4 A:45B1 0.0 56.6 1.0 C16 A:45B1 1.3 55.2 1.0 C17 A:45B1 2.3 55.0 1.0 C1 A:45B1 2.3 54.5 1.0 N5 A:45B1 2.6 53.9 1.0 CD1 A:LEU194 3.5 50.3 1.0 N4 A:45B1 3.5 54.9 1.0 N6 A:45B1 3.5 54.3 1.0 CG2 A:VAL147 3.8 57.7 1.0 C2 A:45B1 4.0 51.8 1.0 C5 A:45B1 4.1 53.9 1.0 CG A:LEU210 4.1 50.0 1.0 CD1 A:LEU263 4.1 40.0 1.0 CB A:LEU210 4.1 50.6 1.0 CB A:ALA160 4.2 53.3 1.0 CD2 A:LEU210 4.2 48.7 1.0 O A:GLU211 4.4 55.7 1.0 CB A:VAL147 4.7 57.9 1.0 C3 A:45B1 4.8 51.2 1.0 C15 A:45B1 4.8 52.1 1.0 CG A:LEU194 5.0 50.6 1.0

Fluorine binding site 2 out of 3 in the Aurora A in Complex with A Bisanilinopyrimidine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora A in Complex with A Bisanilinopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:64.4 occ:1.00 F4 B:45B1 0.0 64.4 1.0 C16 B:45B1 1.3 63.9 1.0 C1 B:45B1 2.3 64.6 1.0 C17 B:45B1 2.3 64.1 1.0 N5 B:45B1 2.5 64.8 1.0 CD1 B:LEU194 3.4 54.1 1.0 N6 B:45B1 3.5 64.9 1.0 N4 B:45B1 3.5 63.9 1.0 CD2 B:LEU210 3.7 53.1 1.0 CD1 B:LEU263 3.8 43.8 1.0 C2 B:45B1 3.9 64.0 1.0 C5 B:45B1 4.1 63.7 1.0 CB B:ALA160 4.1 53.3 1.0 CG2 B:VAL147 4.2 55.8 1.0 CB B:LEU210 4.3 55.3 1.0 CG B:LEU210 4.3 56.5 1.0 O B:GLU211 4.5 56.1 1.0 C15 B:45B1 4.8 65.1 1.0 C3 B:45B1 4.8 64.6 1.0 CG B:LEU194 4.9 55.2 1.0

Fluorine binding site 3 out of 3 in the Aurora A in Complex with A Bisanilinopyrimidine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aurora A in Complex with A Bisanilinopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ C:F1 b:64.5 occ:1.00 F4 C:45B1 0.0 64.5 1.0 C16 C:45B1 1.3 63.4 1.0 C17 C:45B1 2.3 62.5 1.0 C1 C:45B1 2.3 63.1 1.0 N5 C:45B1 2.6 62.8 1.0 N4 C:45B1 3.5 62.4 1.0 N6 C:45B1 3.5 62.7 1.0 CG2 C:VAL147 3.7 64.2 1.0 CD1 C:LEU194 3.8 53.4 1.0 CG C:LEU210 3.8 59.3 1.0 CB C:LEU210 3.9 57.6 1.0 C2 C:45B1 4.0 62.4 1.0 C5 C:45B1 4.1 62.5 1.0 CB C:ALA160 4.3 56.1 1.0 CD2 C:LEU210 4.4 59.6 1.0 CD1 C:LEU263 4.5 46.9 1.0 CB C:VAL147 4.6 64.0 1.0 O C:GLU211 4.6 55.5 1.0 C3 C:45B1 4.8 62.0 1.0 C15 C:45B1 4.9 62.5 1.0 CG1 C:VAL147 4.9 65.5 1.0

I.Aliagas-Martin, D.Burdick, L.Corson, J.Dotson, J.Drummond, C.Fields, O.W.Huang, T.Hunsaker, T.Kleinheinz, E.Krueger, J.Liang, J.Moffat, G.Phillips, R.Pulk, T.E.Rawson, M.Ultsch, L.Walker, C.Wiesmann, B.Zhang, B.Y.Zhu, A.G.Cochran. A Class of 2,4-Bisanilinopyrimidine Aurora A Inhibitors with Unusually High Selectivity Against Aurora B. J.Med.Chem. V. 52 3300 2009.
ISSN: ISSN 0022-2623
PubMed: 19402633
DOI: 10.1021/JM9000314