Fluorine in PDB 3h0y: 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: 3h0y 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 / 2.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.377, 81.377, 170.892, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 28.5

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

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Aurora A in Complex with A Bisanilinopyrimidine (pdb code 3h0y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Aurora A in Complex with A Bisanilinopyrimidine, PDB code: 3h0y:

Fluorine binding site 1 out of 1 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:38.4 occ:1.00 F23 A:48B1 0.0 38.4 1.0 C17 A:48B1 1.3 37.1 1.0 C18 A:48B1 2.3 37.3 1.0 C22 A:48B1 2.3 38.7 1.0 N16 A:48B1 2.6 42.6 1.0 O A:HOH36 3.1 32.5 1.0 N19 A:48B1 3.5 37.4 1.0 N21 A:48B1 3.5 40.5 1.0 CD1 A:LEU194 3.7 37.2 1.0 CB A:ALA160 3.8 38.1 1.0 CG2 A:VAL147 3.9 45.2 1.0 CD2 A:LEU210 4.0 37.4 1.0 C11 A:48B1 4.0 43.5 1.0 CG A:LEU210 4.0 42.7 1.0 C20 A:48B1 4.1 39.4 1.0 CD1 A:LEU263 4.1 28.3 1.0 CB A:LEU210 4.1 43.6 1.0 O A:GLU211 4.4 41.8 1.0 CB A:VAL147 4.7 44.0 1.0 C10 A:48B1 4.8 41.9 1.0 CG1 A:VAL147 4.8 43.6 1.0 C12 A:48B1 4.9 42.3 1.0 CG A:LEU194 4.9 39.0 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