Fluorine in PDB 3a0i: Human Glucokinase in Complex with A Synthetic Activator

All present enzymatic activity of Human Glucokinase in Complex with A Synthetic Activator:
2.7.1.2;

The structure of Human Glucokinase in Complex with A Synthetic Activator, PDB code: 3a0i was solved by K.Kamata, M.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.37 / 2.20
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.732, 79.732, 321.975, 90.00, 90.00, 120.00
R / Rfree (%)	22.6 / 27.7

The structure of Human Glucokinase in Complex with A Synthetic Activator also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Human Glucokinase in Complex with A Synthetic Activator (pdb code 3a0i). 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 Glucokinase in Complex with A Synthetic Activator, PDB code: 3a0i:

Fluorine binding site 1 out of 1 in the Human Glucokinase in Complex with A Synthetic Activator


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Glucokinase in Complex with A Synthetic Activator within 5.0Å range: probe atom residue distance (Å) B Occ X:F501 b:28.2 occ:1.00 F27 X:AJI501 0.0 28.2 1.0 C12 X:AJI501 1.4 23.6 1.0 C4 X:AJI501 2.4 22.6 1.0 C3 X:AJI501 2.4 22.4 1.0 N X:GLN98 3.0 38.1 1.0 CA X:GLY97 3.2 40.9 1.0 CD1 X:TYR215 3.5 38.0 1.0 C X:GLY97 3.5 39.5 1.0 CA X:TYR215 3.6 30.1 1.0 C6 X:AJI501 3.6 21.6 1.0 CB X:TYR215 3.6 31.2 1.0 CD2 X:TYR214 3.7 33.7 1.0 C5 X:AJI501 3.7 26.0 1.0 O X:GLN98 3.8 37.5 1.0 CG X:TYR215 4.0 34.0 1.0 N X:TYR215 4.1 29.4 1.0 CE2 X:TYR214 4.1 33.4 1.0 C13 X:AJI501 4.1 22.7 1.0 CA X:GLN98 4.2 36.9 1.0 O X:HOH829 4.3 37.9 1.0 O X:GLU96 4.4 45.8 1.0 C X:GLN98 4.4 37.3 1.0 N X:GLY97 4.5 42.8 1.0 CE1 X:TYR215 4.6 33.4 1.0 C X:TYR214 4.7 28.9 1.0 CB X:GLN98 4.7 37.1 1.0 O X:GLY97 4.7 39.2 1.0 NE2 X:GLN98 4.7 26.2 1.0 CE1 X:HIS218 4.8 40.0 1.0 O X:HOH751 4.8 34.5 1.0 CG X:TYR214 4.8 31.9 1.0 C X:GLU96 4.9 45.6 1.0 C X:TYR215 4.9 31.2 1.0 CD X:GLN98 4.9 26.7 1.0 O X:TYR214 4.9 27.8 1.0 OE1 X:GLN98 5.0 29.0 1.0

M.Mitsuya, K.Kamata, M.Bamba, H.Watanabe, Y.Sasaki, K.Sasaki, S.Ohyama, H.Hosaka, Y.Nagata, J.Eiki, T.Nishimura. Discovery of Novel 3,6-Disubstituted 2-Pyridinecarboxamide Derivatives As Gk Activators Bioorg.Med.Chem.Lett. V. 19 2718 2009.
ISSN: ISSN 0960-894X
PubMed: 19362831
DOI: 10.1016/J.BMCL.2009.03.137