Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Aurora A in Complex with MLN8054, PDB code: 2x81:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1389 b:72.8 occ:1.00 CL1 A:ZZL1389 0.0 72.8 1.0 C26 A:ZZL1389 1.7 71.8 1.0 C28 A:ZZL1389 2.7 71.5 1.0 C25 A:ZZL1389 2.7 71.7 1.0 CA A:GLY140 3.7 73.0 1.0 CG2 A:VAL147 3.9 77.2 1.0 C29 A:ZZL1389 4.0 71.5 1.0 C24 A:ZZL1389 4.0 71.8 1.0 CB A:VAL147 4.4 76.8 1.0 O A:GLY140 4.5 77.7 1.0 C30 A:ZZL1389 4.5 71.5 1.0 C A:GLY140 4.6 76.0 1.0 N A:GLY140 4.6 72.3 1.0 O A:LEU139 4.8 69.1 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