Fluorine in PDB 2w1c: Structure Determination of Aurora Kinase in Complex with Inhibitor

All present enzymatic activity of Structure Determination of Aurora Kinase in Complex with Inhibitor:
2.7.11.1;

The structure of Structure Determination of Aurora Kinase in Complex with Inhibitor, PDB code: 2w1c was solved by S.Howard, V.Berdini, J.A.Boulstridge, M.G.Carr, D.M.Cross, J.Curry, L.A.Devine, T.R.Early, L.Fazal, A.L.Gill, M.Heathcote, S.Maman, J.E.Matthews, R.L.Mcmenamin, E.F.Navarro, M.A.O'brien, M.O'reilly, D.C.Rees, M.Reule, D.Tisi, G.Williams, M.Vinkovic, P.G.Wyatt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.59 / 3.24
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.864, 82.864, 168.193, 90.00, 90.00, 120.00
R / Rfree (%)	24.4 / 28.8

The binding sites of Fluorine atom in the Structure Determination of Aurora Kinase in Complex with Inhibitor (pdb code 2w1c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure Determination of Aurora Kinase in Complex with Inhibitor, PDB code: 2w1c:

Fluorine binding site 1 out of 1 in the Structure Determination of Aurora Kinase in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure Determination of Aurora Kinase in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1391 b:0.7 occ:1.00 F1 A:L0C1391 0.0 0.7 1.0 C2 A:L0C1391 1.3 0.2 1.0 C3 A:L0C1391 2.3 0.8 1.0 C7 A:L0C1391 2.4 0.7 1.0 H35 A:L0C1391 2.5 0.0 1.0 H38 A:L0C1391 2.5 0.1 1.0 C4 A:L0C1391 3.6 0.3 1.0 C6 A:L0C1391 3.6 0.3 1.0 O A:LYS141 3.6 0.8 1.0 C5 A:L0C1391 4.1 0.2 1.0 N A:LYS141 4.3 1.0 1.0 H36 A:L0C1391 4.4 0.8 1.0 H37 A:L0C1391 4.4 0.7 1.0 C A:LYS141 4.5 0.8 1.0 CA A:LYS141 5.0 0.2 1.0

S.Howard, V.Berdini, J.A.Boulstridge, M.G.Carr, D.M.Cross, J.Curry, L.A.Devine, T.R.Early, L.Fazal, A.L.Gill, M.Heathcote, S.Maman, J.E.Matthews, R.L.Mcmenamin, E.F.Navarro, M.A.O'brien, M.O'reilly, D.C.Rees, M.Reule, D.Tisi, G.Williams, M.Vinkovic, P.G.Wyatt. Fragment-Based Discovery of the Pyrazol-4-Yl Urea (AT9283), A Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity. J.Med.Chem. V. 52 379 2009.
ISSN: ISSN 0022-2623
PubMed: 19143567
DOI: 10.1021/JM800984V