Fluorine in PDB 2wtw: Aurora-A Inhibitor Structure (2ND Crystal Form)

All present enzymatic activity of Aurora-A Inhibitor Structure (2ND Crystal Form):
2.7.11.1;

The structure of Aurora-A Inhibitor Structure (2ND Crystal Form), PDB code: 2wtw was solved by M.Kosmopoulou, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.970 / 3.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	84.038, 84.038, 171.056, 90.00, 90.00, 120.00
R / Rfree (%)	23.39 / 28.83

The structure of Aurora-A Inhibitor Structure (2ND Crystal Form) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Aurora-A Inhibitor Structure (2ND Crystal Form) (pdb code 2wtw). 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 Inhibitor Structure (2ND Crystal Form), PDB code: 2wtw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora-A Inhibitor Structure (2ND Crystal Form)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora-A Inhibitor Structure (2ND Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1390 b:71.0 occ:1.00 F18 A:ZZL1390 0.0 71.0 1.0 C17 A:ZZL1390 1.4 71.0 1.0 C16 A:ZZL1390 2.4 71.0 1.0 C19 A:ZZL1390 2.4 71.0 1.0 C15 A:ZZL1390 2.8 71.0 1.0 C24 A:ZZL1390 2.8 71.0 1.0 C25 A:ZZL1390 3.3 71.0 1.0 CD1 A:LEU263 3.3 50.9 1.0 C30 A:ZZL1390 3.4 71.0 1.0 C22 A:ZZL1390 3.7 71.0 1.0 C20 A:ZZL1390 3.7 71.0 1.0 CD2 A:LEU263 3.7 50.9 1.0 CB A:ALA273 3.8 69.9 1.0 CG A:LEU263 3.8 50.9 1.0 N14 A:ZZL1390 3.8 71.0 1.0 C31 A:ZZL1390 4.0 71.0 1.0 C26 A:ZZL1390 4.1 71.0 1.0 C21 A:ZZL1390 4.2 71.0 1.0 C29 A:ZZL1390 4.2 71.0 1.0 C12 A:ZZL1390 4.5 71.0 1.0 C28 A:ZZL1390 4.5 71.0 1.0 N32 A:ZZL1390 4.6 71.0 1.0 C13 A:ZZL1390 4.6 71.0 1.0 O A:GLU260 4.7 73.3 1.0 F23 A:ZZL1390 4.8 71.0 1.0

Fluorine binding site 2 out of 2 in the Aurora-A Inhibitor Structure (2ND Crystal Form)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora-A Inhibitor Structure (2ND Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1390 b:71.0 occ:1.00 F23 A:ZZL1390 0.0 71.0 1.0 C22 A:ZZL1390 1.4 71.0 1.0 C21 A:ZZL1390 2.4 71.0 1.0 C16 A:ZZL1390 2.4 71.0 1.0 NZ A:LYS162 2.9 74.5 1.0 C15 A:ZZL1390 2.9 71.0 1.0 N14 A:ZZL1390 3.0 71.0 1.0 CE A:LYS162 3.3 74.5 1.0 C20 A:ZZL1390 3.7 71.0 1.0 C17 A:ZZL1390 3.7 71.0 1.0 CD1 A:LEU210 3.7 55.6 1.0 C24 A:ZZL1390 4.0 71.0 1.0 C19 A:ZZL1390 4.2 71.0 1.0 C25 A:ZZL1390 4.2 71.0 1.0 CD A:LYS162 4.3 74.5 1.0 C13 A:ZZL1390 4.4 71.0 1.0 O A:ALA273 4.6 69.9 1.0 F18 A:ZZL1390 4.8 71.0 1.0 CG A:LEU210 4.9 55.6 1.0 CD2 A:LEU210 4.9 55.6 1.0

C.A.Dodson, M.Kosmopoulou, M.W.Richards, B.Atrash, V.Bavetsias, J.Blagg, R.Bayliss. Crystal Structure of An Aurora-A Mutant That Mimics Aurora-B Bound to MLN8054: Insights Into Selectivity and Drug Design. Biochem.J. V. 427 19 2010.
ISSN: ISSN 0264-6021
PubMed: 20067443
DOI: 10.1042/BJ20091530