Fluorine in PDB 3uok: Aurora A in Complex with YL5-81-1

All present enzymatic activity of Aurora A in Complex with YL5-81-1:
2.7.11.1;

The structure of Aurora A in Complex with YL5-81-1, PDB code: 3uok 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)	19.89 / 2.95
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	85.750, 85.750, 76.700, 90.00, 90.00, 120.00
R / Rfree (%)	22.3 / 27.6

The structure of Aurora A in Complex with YL5-81-1 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Aurora A in Complex with YL5-81-1 (pdb code 3uok). 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 YL5-81-1, PDB code: 3uok:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora A in Complex with YL5-81-1


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 YL5-81-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2 b:43.1 occ:1.00 F11 A:0C62 0.0 43.1 1.0 C10 A:0C62 1.4 44.3 1.0 C12 A:0C62 2.4 39.8 1.0 C09 A:0C62 2.4 27.4 1.0 N08 A:0C62 2.8 29.9 1.0 CD1 A:LEU210 3.5 40.9 1.0 CD2 A:LEU194 3.5 33.5 1.0 N13 A:0C62 3.6 30.7 1.0 N25 A:0C62 3.6 16.3 1.0 CB A:ALA160 4.0 37.3 1.0 C14 A:0C62 4.1 21.9 1.0 CB A:LEU210 4.1 34.0 1.0 CD1 A:LEU263 4.2 17.2 1.0 C07 A:0C62 4.3 31.1 1.0 CG A:LEU210 4.4 28.1 1.0 O A:GLU211 4.4 35.7 1.0 CG1 A:VAL147 4.5 34.6 1.0 CL1 A:0C62 4.6 42.6 1.0 CG A:LEU194 4.9 37.1 1.0 NZ A:LYS162 4.9 48.0 1.0 C02 A:0C62 4.9 31.7 1.0 CB A:VAL147 4.9 32.8 1.0

Fluorine binding site 2 out of 2 in the Aurora A in Complex with YL5-81-1


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 YL5-81-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:44.2 occ:1.00 F11 B:0C61 0.0 44.2 1.0 C10 B:0C61 1.4 42.3 1.0 C12 B:0C61 2.4 40.3 1.0 C09 B:0C61 2.4 23.5 1.0 N08 B:0C61 2.8 26.6 1.0 CD2 B:LEU194 3.5 34.8 1.0 CD1 B:LEU210 3.5 41.0 1.0 N25 B:0C61 3.6 16.7 1.0 N13 B:0C61 3.6 27.7 1.0 CB B:ALA160 3.9 37.0 1.0 C14 B:0C61 4.1 21.9 1.0 CB B:LEU210 4.1 34.3 1.0 CG1 B:VAL147 4.2 34.1 1.0 CD1 B:LEU263 4.2 17.9 1.0 C07 B:0C61 4.2 33.3 1.0 O B:GLU211 4.4 34.3 1.0 CG B:LEU210 4.4 28.7 1.0 CG2 B:VAL147 4.6 40.1 1.0 CL1 B:0C61 4.6 41.3 1.0 O B:HOH4 4.8 45.3 1.0 CG B:LEU194 4.9 37.1 1.0 CB B:VAL147 4.9 33.0 1.0 C02 B:0C61 4.9 32.6 1.0 NZ B:LYS162 5.0 47.6 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