Chlorine in PDB 4pxs: Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate

The structure of Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate, PDB code: 4pxs 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)	37.00 / 2.60
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	148.630, 148.630, 133.622, 90.00, 90.00, 120.00
R / Rfree (%)	23.4 / 30.7

The structure of Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate also contains other interesting chemical elements:

Iodine

(I)

29 atoms

The binding sites of Chlorine atom in the Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate (pdb code 4pxs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate, PDB code: 4pxs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:49.5 occ:1.00 CL1 A:2Y6701 0.0 49.5 1.0 C23 A:2Y6701 1.7 47.1 1.0 C22 A:2Y6701 2.7 47.8 1.0 C18 A:2Y6701 2.7 45.0 1.0 C17 A:2Y6701 3.1 43.4 1.0 S1 A:2Y6701 3.7 42.8 1.0 C8 A:2Y6701 3.8 43.2 1.0 CG A:LYS514 3.9 49.1 1.0 O A:LYS514 3.9 36.4 1.0 CB A:TRP517 3.9 46.6 1.0 C21 A:2Y6701 4.0 45.8 1.0 C19 A:2Y6701 4.0 45.8 1.0 O3 A:2Y6701 4.1 35.8 1.0 CA A:LYS514 4.3 42.6 1.0 N2 A:2Y6701 4.4 44.8 1.0 OE2 A:GLU32 4.4 45.2 1.0 CB A:LYS514 4.5 46.5 1.0 C20 A:2Y6701 4.5 46.0 1.0 C A:LYS514 4.5 38.6 1.0 CD1 A:TRP517 4.5 48.4 1.0 CD A:GLU32 4.6 40.2 1.0 NE A:ARG215 4.6 46.1 1.0 CG A:TRP517 4.6 47.4 1.0 CD A:LYS514 4.7 50.5 1.0 CD A:ARG215 4.7 43.3 1.0 CG A:GLU32 4.7 40.4 1.0 N A:ARG518 4.8 46.1 1.0 S2 A:2Y6701 4.8 45.7 1.0 CG A:ARG215 4.9 41.4 1.0

Chlorine binding site 2 out of 2 in the Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Gkrp Bound to Amg-0265 (N-[(R)-(2-Chlorophenyl){7-[4-(2- Hydroxypropan-2-Yl) Pyridin-2-Yl]-1-Benzothiophen-2- Yl}Methyl]Cyclopropanesulfonamide) and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:46.0 occ:1.00 CL1 B:2Y6701 0.0 46.0 1.0 C23 B:2Y6701 1.8 45.5 1.0 C22 B:2Y6701 2.7 44.4 1.0 C18 B:2Y6701 2.8 46.8 1.0 C17 B:2Y6701 3.1 43.4 1.0 S1 B:2Y6701 3.5 45.7 1.0 C8 B:2Y6701 3.7 45.5 1.0 CG B:LYS514 4.0 52.0 1.0 O B:LYS514 4.0 40.7 1.0 C21 B:2Y6701 4.0 43.0 1.0 CB B:TRP517 4.1 47.2 1.0 C19 B:2Y6701 4.1 46.5 1.0 O3 B:2Y6701 4.2 39.2 1.0 CA B:LYS514 4.3 42.2 1.0 N2 B:2Y6701 4.4 45.8 1.0 OE2 B:GLU32 4.4 44.5 1.0 CB B:LYS514 4.4 43.0 1.0 NE B:ARG215 4.5 46.1 1.0 C20 B:2Y6701 4.6 48.0 1.0 C B:LYS514 4.6 42.2 1.0 CD B:GLU32 4.6 42.6 1.0 CD B:ARG215 4.7 44.2 1.0 CD B:LYS514 4.7 54.5 1.0 CG B:GLU32 4.7 38.5 1.0 CD1 B:TRP517 4.7 48.7 1.0 CG B:TRP517 4.8 46.5 1.0 S2 B:2Y6701 4.9 42.2 1.0 CZ B:ARG215 4.9 45.7 1.0 N B:ARG518 5.0 44.8 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.Cupples, C.Fotsch. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of Gk-Gkrp Binding. To Be Published.