Iodine in PDB 5v4w: Human Glucokinase in Complex with Novel Indazole Activator.

All present enzymatic activity of Human Glucokinase in Complex with Novel Indazole Activator.:
2.7.1.2;

The structure of Human Glucokinase in Complex with Novel Indazole Activator., PDB code: 5v4w was solved by R.J.Skene, D.J.Hosfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.94 / 2.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.709, 78.873, 120.333, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 26.1

The structure of Human Glucokinase in Complex with Novel Indazole Activator. also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Iodine atom in the Human Glucokinase in Complex with Novel Indazole Activator. (pdb code 5v4w). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Human Glucokinase in Complex with Novel Indazole Activator., PDB code: 5v4w:

Iodine binding site 1 out of 1 in the Human Glucokinase in Complex with Novel Indazole Activator.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Human Glucokinase in Complex with Novel Indazole Activator. within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:13.9 occ:0.75 O A:HOH749 3.5 22.4 1.0 N A:ASN204 3.5 20.6 1.0 NZ A:LYS459 3.9 26.4 1.0 CA A:VAL203 3.9 25.6 1.0 CB A:THR60 3.9 20.2 1.0 CG2 A:THR60 4.0 20.3 1.0 CB A:VAL203 4.1 25.5 1.0 CB A:ASN204 4.1 15.7 1.0 CG2 A:VAL207 4.2 10.9 1.0 C A:VAL203 4.2 23.5 1.0 O A:HOH613 4.3 28.8 1.0 O A:HOH643 4.4 16.5 1.0 CA A:THR60 4.4 21.3 1.0 CA A:ASN204 4.5 20.3 1.0 CG1 A:VAL203 4.5 26.3 1.0 O A:THR60 4.6 26.3 1.0 CB A:VAL207 4.7 15.3 1.0 O A:HOH781 4.7 38.2 1.0 CG1 A:VAL207 4.8 14.7 1.0 O A:MET202 4.9 32.4 1.0

Z.S.Cheruvallath, S.L.Gwaltney, M.Sabat, M.Tang, H.Wang, A.Jennings, D.Hosfield, B.Lee, Y.Wu, P.Halkowycz, C.E.Grimshaw. Discovery of Potent and Orally Active 1,4-Disubstituted Indazoles As Novel Allosteric Glucokinase Activators. Bioorg. Med. Chem. Lett. V. 27 2678 2017.
ISSN: ESSN 1464-3405
PubMed: 28512030
DOI: 10.1016/J.BMCL.2017.04.041