Fluorine in PDB 2x81: Structure of Aurora A in Complex with MLN8054

All present enzymatic activity of Structure of Aurora A in Complex with MLN8054:
2.7.11.1;

The structure of Structure of Aurora A in Complex with MLN8054, PDB code: 2x81 was solved by W.Savory, I.Mueller, C.S.Mason, M.Lamers, D.H.Williams, P.A.Eyers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.50 / 2.91
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.210, 83.210, 167.241, 90.00, 90.00, 120.00
R / Rfree (%)	24.4 / 30.3

The structure of Structure of Aurora A in Complex with MLN8054 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Structure of Aurora A in Complex with MLN8054 (pdb code 2x81). 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 A in Complex with MLN8054, PDB code: 2x81:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Aurora A in Complex with MLN8054


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 A in Complex with MLN8054 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1389 b:72.5 occ:1.00 F18 A:ZZL1389 0.0 72.5 1.0 C17 A:ZZL1389 1.3 72.6 1.0 C19 A:ZZL1389 2.4 72.7 1.0 C16 A:ZZL1389 2.4 72.7 1.0 C15 A:ZZL1389 2.8 72.0 1.0 C24 A:ZZL1389 2.9 71.8 1.0 C25 A:ZZL1389 3.4 71.7 1.0 CD2 A:LEU263 3.4 71.3 1.0 C30 A:ZZL1389 3.6 71.5 1.0 C20 A:ZZL1389 3.6 72.8 1.0 C22 A:ZZL1389 3.7 73.1 1.0 N14 A:ZZL1389 3.7 71.6 1.0 O A:GLU260 3.8 77.6 1.0 CD1 A:LEU263 3.9 71.4 1.0 CG A:LEU263 3.9 70.7 1.0 C31 A:ZZL1389 4.1 70.9 1.0 C21 A:ZZL1389 4.1 73.0 1.0 C26 A:ZZL1389 4.2 71.8 1.0 CB A:ALA273 4.3 66.1 1.0 C29 A:ZZL1389 4.4 71.5 1.0 N32 A:ZZL1389 4.6 70.2 1.0 C12 A:ZZL1389 4.6 71.0 1.0 CG2 A:THR217 4.6 67.8 1.0 C28 A:ZZL1389 4.7 71.5 1.0 F23 A:ZZL1389 4.8 73.7 1.0 C13 A:ZZL1389 4.8 71.3 1.0 C A:GLU260 4.9 77.4 1.0

Fluorine binding site 2 out of 2 in the Structure of Aurora A in Complex with MLN8054


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 A in Complex with MLN8054 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1389 b:73.7 occ:1.00 F23 A:ZZL1389 0.0 73.7 1.0 C22 A:ZZL1389 1.3 73.1 1.0 C21 A:ZZL1389 2.4 73.0 1.0 C16 A:ZZL1389 2.4 72.7 1.0 C15 A:ZZL1389 2.8 72.0 1.0 N14 A:ZZL1389 3.0 71.6 1.0 NZ A:LYS162 3.2 86.4 1.0 C20 A:ZZL1389 3.6 72.8 1.0 C17 A:ZZL1389 3.7 72.6 1.0 CD1 A:LEU210 3.7 73.3 1.0 CD A:LYS162 3.7 86.6 1.0 C24 A:ZZL1389 3.9 71.8 1.0 C25 A:ZZL1389 4.0 71.7 1.0 CE A:LYS162 4.0 88.1 1.0 C19 A:ZZL1389 4.1 72.7 1.0 C13 A:ZZL1389 4.2 71.3 1.0 CB A:ALA273 4.7 66.1 1.0 F18 A:ZZL1389 4.8 72.5 1.0

D.Sloane, M.Trikic, M.L.Chu, M.Lamers, C.S.Mason, I.Mueller, W.Savory, D.H.Williams, P.A.Eyers. Drug-Resistant Aurora A Mutants For Cellular Target Validation of the Small Molecule Kinase Inhibitors MLN8054 and MLN8237. Acs Chem.Biol. V. 5 563 2010.
ISSN: ISSN 1554-8929
PubMed: 20426425
DOI: 10.1021/CB100053Q