Iodine in PDB 5v4x: Human Glucokinase in Complex with Novel Pyrazole Activator.

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

The structure of Human Glucokinase in Complex with Novel Pyrazole Activator., PDB code: 5v4x was solved by R.J.Skene, D.J.Hosfiled, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.874, 77.855, 119.927, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 25

The binding sites of Iodine atom in the Human Glucokinase in Complex with Novel Pyrazole Activator. (pdb code 5v4x). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Human Glucokinase in Complex with Novel Pyrazole Activator., PDB code: 5v4x:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Human Glucokinase in Complex with Novel Pyrazole 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 Pyrazole Activator. within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:28.1 occ:1.00 NZ A:LYS459 3.4 29.2 1.0 O A:HOH751 3.4 23.2 1.0 N A:ASN204 3.6 23.1 1.0 CB A:THR60 3.9 20.3 1.0 CA A:VAL203 3.9 27.6 1.0 CB A:VAL203 4.0 27.8 1.0 CG2 A:THR60 4.0 20.6 1.0 CG1 A:VAL203 4.2 29.5 1.0 CG2 A:VAL207 4.2 16.8 1.0 CB A:ASN204 4.2 22.7 1.0 O A:HOH620 4.2 36.7 1.0 O A:HOH630 4.2 41.3 1.0 C A:VAL203 4.3 25.5 1.0 CA A:THR60 4.3 20.4 1.0 O A:THR60 4.4 23.6 1.0 CA A:ASN204 4.5 22.3 1.0 CB A:VAL207 4.6 16.4 1.0 O A:HOH758 4.7 42.1 1.0 CG1 A:VAL207 4.7 17.4 1.0 O A:MET202 4.8 33.4 1.0 CE A:LYS459 4.8 29.3 1.0 C A:THR60 4.9 22.8 1.0

Iodine binding site 2 out of 3 in the Human Glucokinase in Complex with Novel Pyrazole Activator.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Human Glucokinase in Complex with Novel Pyrazole Activator. within 5.0Å range: probe atom residue distance (Å) B Occ A:I503 b:54.8 occ:0.75 OE2 A:GLU17 3.5 60.2 1.0 N A:LEU13 3.5 42.7 1.0 CB A:PRO12 3.9 42.7 1.0 CA A:PRO12 4.0 43.1 1.0 CB A:LEU13 4.1 44.5 1.0 CG1 A:ILE366 4.1 33.9 1.0 C A:PRO12 4.2 42.9 1.0 CG1 A:VAL16 4.3 35.6 1.0 CA A:LEU13 4.4 45.2 1.0 CB A:VAL16 4.5 37.2 1.0 CD A:GLU17 4.5 63.2 1.0 O A:LEU13 4.6 46.0 1.0 CG A:ARG369 4.6 44.0 1.0 CD2 A:LEU13 4.7 41.6 1.0 CA A:ILE366 4.7 31.0 1.0 CG A:GLU17 4.9 59.3 1.0 CG2 A:VAL16 5.0 37.3 1.0 NE A:ARG369 5.0 66.7 1.0 O A:ASP365 5.0 30.4 1.0 CB A:ARG369 5.0 34.9 1.0 C A:LEU13 5.0 44.8 1.0 N A:ILE366 5.0 34.0 1.0

Iodine binding site 3 out of 3 in the Human Glucokinase in Complex with Novel Pyrazole Activator.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Human Glucokinase in Complex with Novel Pyrazole Activator. within 5.0Å range: probe atom residue distance (Å) B Occ A:I504 b:54.2 occ:0.50 O A:HOH811 3.2 53.5 1.0 NE2 A:HIS416 3.3 37.4 1.0 O A:HOH818 3.3 59.9 1.0 O A:HOH650 3.8 29.3 1.0 CA A:ARG333 3.9 35.1 1.0 CD2 A:HIS416 4.0 37.9 1.0 CB A:SER411 4.1 31.7 1.0 OG A:SER411 4.1 34.9 1.0 OG A:SER336 4.2 44.3 1.0 N A:ARG333 4.2 32.1 1.0 CG2 A:THR332 4.3 27.9 1.0 CB A:ARG333 4.4 40.8 1.0 CE1 A:HIS416 4.5 33.7 1.0 C A:THR332 4.5 29.0 1.0 O A:THR332 4.6 29.7 1.0 O A:SER411 4.7 34.4 1.0 CD1 A:LEU415 4.7 49.9 1.0 C A:SER411 4.7 29.2 1.0 CB A:THR332 5.0 27.8 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