Fluorine in PDB 4px5: Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate

The structure of Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate, PDB code: 4px5 was solved by S.R.Jordan, S.Chmait, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.49 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	148.453, 148.453, 132.283, 90.00, 90.00, 120.00
R / Rfree (%)	22 / 27.9

The structure of Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate also contains other interesting chemical elements:

Iodine	(I)	31 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate (pdb code 4px5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate, PDB code: 4px5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:35.1 occ:1.00 F1 A:2WZ701 0.0 35.1 1.0 C7 A:2WZ701 1.4 38.8 1.0 C6 A:2WZ701 2.3 36.4 1.0 C2 A:2WZ701 2.4 39.1 1.0 N4 A:2WZ701 2.6 33.9 1.0 N1 A:2WZ701 2.8 38.6 1.0 C1 A:2WZ701 2.9 36.5 1.0 C3 A:2WZ701 3.3 37.9 1.0 O A:MET213 3.4 41.2 1.0 CG A:PRO29 3.4 38.4 1.0 CG A:ARG215 3.5 42.0 1.0 N2 A:2WZ701 3.6 37.1 1.0 CA A:ARG215 3.6 37.7 1.0 C4 A:2WZ701 3.6 42.9 1.0 C10 A:2WZ701 3.7 38.5 1.0 N A:ARG215 3.8 38.3 1.0 C5 A:2WZ701 4.0 40.2 1.0 C A:ALA214 4.1 42.6 1.0 CB A:ARG215 4.1 43.5 1.0 O A:ALA214 4.2 34.4 1.0 S2 A:2WZ701 4.3 44.6 1.0 CB A:PRO29 4.4 36.2 1.0 CD A:PRO29 4.5 37.7 1.0 S1 A:2WZ701 4.5 39.8 1.0 C A:MET213 4.5 43.6 1.0 O2 A:2WZ701 4.7 35.1 1.0 CD A:ARG215 4.8 36.8 1.0 C A:ARG215 4.8 43.7 1.0 C9 A:2WZ701 4.8 37.2 1.0 N A:ASN216 4.8 41.7 1.0 O3 A:2WZ701 4.9 42.5 1.0 CA A:ALA214 5.0 41.4 1.0

Fluorine binding site 2 out of 2 in the Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Gkrp Bound to Amg-0696 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:39.9 occ:1.00 F1 B:2WZ701 0.0 39.9 1.0 C7 B:2WZ701 1.3 43.0 1.0 C6 B:2WZ701 2.3 41.6 1.0 C2 B:2WZ701 2.4 45.9 1.0 N4 B:2WZ701 2.6 35.1 1.0 N1 B:2WZ701 2.8 46.8 1.0 C1 B:2WZ701 2.9 42.4 1.0 CG B:PRO29 3.3 49.0 1.0 C3 B:2WZ701 3.4 42.8 1.0 N2 B:2WZ701 3.5 42.0 1.0 O B:MET213 3.5 42.9 1.0 C4 B:2WZ701 3.6 48.8 1.0 CA B:ARG215 3.7 47.0 1.0 C10 B:2WZ701 3.7 42.3 1.0 C5 B:2WZ701 4.0 46.2 1.0 N B:ARG215 4.0 42.1 1.0 CG B:ARG215 4.1 43.1 1.0 C B:ALA214 4.2 46.4 1.0 O B:ALA214 4.2 39.6 1.0 CB B:ARG215 4.2 46.6 1.0 CD B:PRO29 4.3 47.4 1.0 S2 B:2WZ701 4.4 50.0 1.0 CB B:PRO29 4.4 48.0 1.0 S1 B:2WZ701 4.5 43.7 1.0 C B:MET213 4.6 45.4 1.0 O2 B:2WZ701 4.7 40.5 1.0 C9 B:2WZ701 4.8 41.8 1.0 C B:ARG215 4.9 50.2 1.0 CD B:ARG215 4.9 42.4 1.0 O3 B:2WZ701 4.9 47.0 1.0 N B:ASN216 4.9 52.5 1.0

L.D.Pennington, M.D.Bartberger, M.D.Croghan, K.L.Andrews, K.S.Ashton, M.P.Bourbeau, J.Chen, S.Chmait, R.Cupple, C.Fotsch. Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of Gk-Gkrp Binding To Be Published.