Fluorine in PDB 3unz: Aurora A in Complex with RPM1679

All present enzymatic activity of Aurora A in Complex with RPM1679:
2.7.11.1;

The structure of Aurora A in Complex with RPM1679, PDB code: 3unz was solved by M.P.Martin, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.89 / 2.80
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	85.780, 85.780, 76.560, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 27.8

The binding sites of Fluorine atom in the Aurora A in Complex with RPM1679 (pdb code 3unz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Aurora A in Complex with RPM1679, PDB code: 3unz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora A in Complex with RPM1679


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 RPM1679 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2 b:55.9 occ:1.00 F24 A:0BZ2 0.0 55.9 1.0 C21 A:0BZ2 1.3 37.0 1.0 C16 A:0BZ2 2.3 34.3 1.0 C20 A:0BZ2 2.4 35.0 1.0 N04 A:0BZ2 2.8 29.9 1.0 O A:HOH403 3.5 46.2 1.0 C13 A:0BZ2 3.6 30.4 1.0 C17 A:0BZ2 3.6 28.1 1.0 C19 A:0BZ2 3.6 40.8 1.0 CD1 A:LEU263 3.6 23.2 1.0 CD2 A:LEU263 3.7 34.2 1.0 CG A:LEU263 3.9 25.0 1.0 CB A:ALA273 3.9 29.1 1.0 C18 A:0BZ2 4.1 36.0 1.0 N02 A:0BZ2 4.2 23.7 1.0 C14 A:0BZ2 4.3 36.3 1.0 O A:GLU260 4.7 37.1 1.0

Fluorine binding site 2 out of 2 in the Aurora A in Complex with RPM1679


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 RPM1679 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:53.6 occ:1.00 F24 B:0BZ1 0.0 53.6 1.0 C21 B:0BZ1 1.3 37.5 1.0 C20 B:0BZ1 2.3 38.5 1.0 C16 B:0BZ1 2.4 28.7 1.0 N04 B:0BZ1 2.8 25.7 1.0 O B:HOH3 3.4 47.8 1.0 C13 B:0BZ1 3.5 28.4 1.0 CD1 B:LEU263 3.5 22.1 1.0 C19 B:0BZ1 3.6 42.2 1.0 C17 B:0BZ1 3.6 21.6 1.0 CD2 B:LEU263 3.7 35.3 1.0 CG B:LEU263 3.9 25.9 1.0 CB B:ALA273 3.9 29.5 1.0 C18 B:0BZ1 4.1 34.4 1.0 N02 B:0BZ1 4.2 26.9 1.0 C14 B:0BZ1 4.2 27.3 1.0 O B:GLU260 4.8 37.0 1.0

M.P.Martin, J.Y.Zhu, H.R.Lawrence, R.Pireddu, Y.Luo, R.Alam, S.Ozcan, S.M.Sebti, N.J.Lawrence, E.Schonbrunn. A Novel Mechanism By Which Small Molecule Inhibitors Induce the Dfg Flip in Aurora A. Acs Chem.Biol. V. 7 698 2012.
ISSN: ISSN 1554-8929
PubMed: 22248356
DOI: 10.1021/CB200508B