Fluorine in PDB 6etj: Human PFKFB3 in Complex with KAN0438241

All present enzymatic activity of Human PFKFB3 in Complex with KAN0438241:
2.7.1.105; 3.1.3.46;

The structure of Human PFKFB3 in Complex with KAN0438241, PDB code: 6etj was solved by N.M.S.Gustafsson, T.Lundback, K.Farnegardh, P.Groth, E.Wiitta, M.Jonsson, K.Hallberg, R.Pennisi, A.Huguet Ninou, J.Martinsson, C.Norstrom, J.Schultz, M.Andersson, N.Markova, P.Marttila, M.Norin, T.Olin, T.Helleday, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.28 / 2.51
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.774, 103.774, 259.563, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 23.5

The binding sites of Fluorine atom in the Human PFKFB3 in Complex with KAN0438241 (pdb code 6etj). 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 Human PFKFB3 in Complex with KAN0438241, PDB code: 6etj:

Fluorine binding site 1 out of 1 in the Human PFKFB3 in Complex with KAN0438241


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human PFKFB3 in Complex with KAN0438241 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:76.0 occ:1.00 F A:BWW603 0.0 76.0 1.0 C13 A:BWW603 1.3 70.6 1.0 C12 A:BWW603 2.3 66.4 1.0 C14 A:BWW603 2.4 72.8 1.0 CD2 A:TYR193 3.5 37.4 1.0 C11 A:BWW603 3.6 67.8 1.0 C15 A:BWW603 3.7 78.9 1.0 O A:CYS192 3.7 46.7 1.0 CE2 A:TYR193 3.8 34.7 1.0 CG A:TYR193 4.0 37.8 1.0 CA A:TYR193 4.1 44.0 1.0 NH2 A:ARG98 4.1 52.7 1.0 C16 A:BWW603 4.2 80.3 1.0 C A:CYS192 4.2 44.9 1.0 NH1 A:ARG98 4.4 47.5 1.0 N A:TYR193 4.5 46.1 1.0 CB A:TYR193 4.5 40.7 1.0 CZ A:TYR193 4.6 37.8 1.0 O A:PHE87 4.6 43.5 1.0 O A:HOH714 4.7 46.0 1.0 OG A:SER196 4.7 45.2 1.0 CD1 A:TYR193 4.7 36.8 1.0 CE A:MET95 4.7 56.8 1.0 C7 A:BWW603 4.8 60.5 1.0 CZ A:ARG98 4.8 48.5 1.0 CB A:CYS192 4.9 42.2 1.0 CE1 A:TYR193 5.0 36.6 1.0

N.M.S.Gustafsson, K.Farnegardh, N.Bonagas, A.H.Ninou, P.Groth, E.Wiita, M.Jonsson, K.Hallberg, J.Lehto, R.Pennisi, J.Martinsson, C.Norstrom, J.Hollers, J.Schultz, M.Andersson, N.Markova, P.Marttila, B.Kim, M.Norin, T.Olin, T.Helleday. Targeting PFKFB3 Radiosensitizes Cancer Cells and Suppresses Homologous Recombination. Nat Commun V. 9 3872 2018.
ISSN: ESSN 2041-1723
PubMed: 30250201
DOI: 10.1038/S41467-018-06287-X