Fluorine in PDB 4qmz: MST3 in Complex with Sunitinib

All present enzymatic activity of MST3 in Complex with Sunitinib:
2.7.11.1;

The structure of MST3 in Complex with Sunitinib, PDB code: 4qmz was solved by S.H.Olesen, C.Watts, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.15 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.794, 55.303, 60.660, 90.00, 111.50, 90.00
R / Rfree (%)	16.8 / 22.4

The structure of MST3 in Complex with Sunitinib also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the MST3 in Complex with Sunitinib (pdb code 4qmz). 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 MST3 in Complex with Sunitinib, PDB code: 4qmz:

Fluorine binding site 1 out of 1 in the MST3 in Complex with Sunitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of MST3 in Complex with Sunitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.1 occ:1.00 F29 A:B49401 0.0 36.1 1.0 C15 A:B49401 1.3 30.5 1.0 C5 A:B49401 2.4 28.0 1.0 C7 A:B49401 2.4 28.2 1.0 O A:HOH645 2.7 40.5 1.0 C6 A:B49401 3.6 30.6 1.0 C17 A:B49401 3.7 26.9 1.0 CE A:MET99 4.1 29.9 1.0 O A:HOH510 4.1 23.1 1.0 C16 A:B49401 4.1 23.2 1.0 O A:HOH706 4.2 33.2 1.0 O A:HOH673 4.4 32.5 1.0 NZ A:LYS53 4.5 38.5 1.0 CB A:ALA161 4.5 19.2 1.0 N A:ASP162 4.6 22.5 1.0 SD A:MET99 4.7 37.2 1.0 CD A:LYS53 4.8 34.0 1.0 CE A:LYS53 4.9 33.5 1.0 CA A:ASP162 4.9 27.0 1.0 CG2 A:VAL38 5.0 32.3 1.0 C20 A:B49401 5.0 23.7 1.0 CD1 A:LEU151 5.0 20.3 1.0

S.H.Olesen, J.Y.Zhu, M.P.Martin, E.Schonbrunn. Discovery of Diverse Small-Molecule Inhibitors of Mammalian STERILE20-Like Kinase 3 (MST3). Chemmedchem V. 11 1137 2016.
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115