Fluorine in PDB 5n9s: Ttk Kinase Domain in Complex with Bay 1161909

All present enzymatic activity of Ttk Kinase Domain in Complex with Bay 1161909:
2.7.12.1;

The structure of Ttk Kinase Domain in Complex with Bay 1161909, PDB code: 5n9s was solved by J.Uitdehaag, N.Willemsen-Seegers, J.De Man, R.C.Buijsman, G.J.R.Zaman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.34 / 2.30
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.580, 112.180, 113.850, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.5

The binding sites of Fluorine atom in the Ttk Kinase Domain in Complex with Bay 1161909 (pdb code 5n9s). 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 Ttk Kinase Domain in Complex with Bay 1161909, PDB code: 5n9s:

Fluorine binding site 1 out of 1 in the Ttk Kinase Domain in Complex with Bay 1161909


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ttk Kinase Domain in Complex with Bay 1161909 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:47.3 occ:1.00 F40 A:8QW901 0.0 47.3 1.0 C36 A:8QW901 1.3 39.9 1.0 C34 A:8QW901 2.3 35.6 1.0 C38 A:8QW901 2.4 38.4 1.0 CG A:TYR568 3.4 33.4 1.0 CB A:TYR568 3.5 34.4 1.0 C35 A:8QW901 3.5 33.4 1.0 CD1 A:ILE598 3.6 34.5 1.0 C37 A:8QW901 3.6 38.7 1.0 CD2 A:TYR568 3.7 39.6 1.0 CD1 A:TYR568 3.8 35.8 1.0 CG2 A:VAL555 3.8 41.9 1.0 CD1 A:ILE572 3.9 40.2 1.0 CE A:MET600 4.0 43.7 1.0 C26 A:8QW901 4.1 35.9 1.0 CA A:TYR568 4.2 35.5 1.0 CE2 A:TYR568 4.4 38.7 1.0 CB A:VAL555 4.4 40.9 1.0 CG1 A:VAL555 4.4 40.6 1.0 CE1 A:TYR568 4.4 40.3 1.0 O A:TYR568 4.6 37.5 1.0 CG1 A:ILE572 4.6 36.2 1.0 CG2 A:ILE598 4.7 36.4 1.0 CZ A:TYR568 4.7 41.0 1.0 C A:TYR568 4.7 37.4 1.0 CG1 A:ILE598 4.8 36.6 1.0 CB A:ILE598 4.8 34.1 1.0 CE A:LYS553 4.9 52.5 1.0

J.C.M.Uitdehaag, J.De Man, N.Willemsen-Seegers, M.B.W.Prinsen, M.A.A.Libouban, J.G.Sterrenburg, J.J.P.De Wit, J.R.F.De Vetter, J.A.D.M.De Roos, R.C.Buijsman, G.J.R.Zaman. Target Residence Time-Guided Optimization on Ttk Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol. V. 429 2211 2017.
ISSN: ESSN 1089-8638
PubMed: 28539250
DOI: 10.1016/J.JMB.2017.05.014