Chlorine in PDB 4px3: Human Gkrp Bound to Amg-3295 and Sorbitol-6-Phosphate

The structure of Human Gkrp Bound to Amg-3295 and Sorbitol-6-Phosphate, PDB code: 4px3 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)	24.94 / 2.43
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	148.873, 148.873, 132.326, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 25.8

The structure of Human Gkrp Bound to Amg-3295 and Sorbitol-6-Phosphate also contains other interesting chemical elements:

Iodine

(I)

27 atoms

The binding sites of Chlorine atom in the Human Gkrp Bound to Amg-3295 and Sorbitol-6-Phosphate (pdb code 4px3). 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-3295 and Sorbitol-6-Phosphate, PDB code: 4px3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Gkrp Bound to Amg-3295 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-3295 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:59.0 occ:1.00 CL1 A:2WX701 0.0 59.0 1.0 C8 A:2WX701 1.8 51.0 1.0 C2 A:2WX701 2.7 48.3 1.0 C7 A:2WX701 2.8 44.5 1.0 C1 A:2WX701 2.9 43.8 1.0 S2 A:2WX701 3.4 50.8 1.0 C3 A:2WX701 3.4 42.8 1.0 CG A:LYS514 3.6 44.2 1.0 O A:LYS514 3.8 34.7 1.0 CB A:TRP517 3.9 31.9 1.0 C4 A:2WX701 4.1 49.6 1.0 CA A:LYS514 4.1 36.6 1.0 C6 A:2WX701 4.1 44.1 1.0 N1 A:2WX701 4.2 52.2 1.0 CB A:LYS514 4.3 38.2 1.0 CD1 A:TRP517 4.3 36.1 1.0 CD A:ARG215 4.4 38.6 1.0 C A:LYS514 4.4 33.1 1.0 CD A:GLU32 4.4 37.7 1.0 CG A:TRP517 4.5 36.0 1.0 CD A:LYS514 4.5 46.8 1.0 OE2 A:GLU32 4.5 48.9 1.0 NE A:ARG215 4.6 39.5 1.0 CG A:GLU32 4.6 35.9 1.0 C5 A:2WX701 4.7 41.8 1.0 O2 A:2WX701 4.7 52.7 1.0 CG A:ARG215 4.7 36.9 1.0 C18 A:2WX701 4.8 42.0 1.0 OE1 A:GLU32 4.8 48.0 1.0 N A:ARG518 4.9 32.6 1.0 CZ A:ARG215 5.0 41.3 1.0

Chlorine binding site 2 out of 2 in the Human Gkrp Bound to Amg-3295 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-3295 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:57.8 occ:1.00 CL1 B:2WX701 0.0 57.8 1.0 C8 B:2WX701 1.8 52.7 1.0 C2 B:2WX701 2.8 50.2 1.0 C7 B:2WX701 2.8 45.2 1.0 C1 B:2WX701 3.1 50.7 1.0 S2 B:2WX701 3.3 53.3 1.0 C3 B:2WX701 3.6 46.9 1.0 O B:LYS514 3.9 29.4 1.0 CG B:LYS514 3.9 44.5 1.0 CB B:TRP517 3.9 30.2 1.0 OE2 B:GLU32 4.1 50.7 1.0 C4 B:2WX701 4.1 50.5 1.0 C6 B:2WX701 4.1 45.3 1.0 CA B:LYS514 4.1 33.3 1.0 CB B:LYS514 4.3 37.9 1.0 CD1 B:TRP517 4.4 37.6 1.0 N1 B:2WX701 4.4 56.8 1.0 CD B:ARG215 4.4 47.8 1.0 C B:LYS514 4.5 32.8 1.0 CD B:GLU32 4.5 46.2 1.0 CG B:TRP517 4.5 35.5 1.0 CG B:ARG215 4.6 40.6 1.0 NE B:ARG215 4.6 51.8 1.0 CD B:LYS514 4.6 44.7 1.0 O2 B:2WX701 4.7 49.9 1.0 C5 B:2WX701 4.7 42.7 1.0 CG B:GLU32 4.8 43.3 1.0 C18 B:2WX701 4.9 46.0 1.0 N B:ARG518 5.0 37.2 1.0 C19 B:2WX701 5.0 50.9 1.0 CZ B:ARG215 5.0 47.0 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.