Chlorine in PDB 4op1: Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate

The structure of Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate, PDB code: 4op1 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)	50.00 / 2.39
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	149.180, 149.180, 132.105, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 26.8

The structure of Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Iodine	(I)	28 atoms

The binding sites of Chlorine atom in the Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate (pdb code 4op1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate, PDB code: 4op1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Gkrp Bound to AMG0556 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 Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:65.8 occ:1.00 CL1 A:2UW701 0.0 65.8 1.0 C9 A:2UW701 1.8 43.6 1.0 C8 A:2UW701 2.7 39.9 1.0 S1 A:2UW701 2.8 33.6 1.0 C5 A:2UW701 2.8 40.7 1.0 C3 A:2UW701 3.2 37.3 1.0 OH A:TYR24 4.0 37.6 1.0 CG2 A:VAL28 4.0 40.6 1.0 C7 A:2UW701 4.0 42.3 1.0 N1 A:2UW701 4.0 39.8 1.0 CB A:ALA521 4.2 29.8 1.0 CG1 A:VAL28 4.3 39.0 1.0 CD A:PRO29 4.3 33.3 1.0 O A:HOH816 4.4 35.1 1.0 CB A:VAL28 4.4 39.1 1.0 CA A:VAL28 4.5 34.7 1.0 C1 A:2UW701 4.5 35.3 1.0 C4 A:2UW701 4.5 35.7 1.0 C6 A:2UW701 4.5 41.8 1.0 CZ A:TYR24 4.6 40.7 1.0 CE1 A:TYR24 5.0 41.2 1.0

Chlorine binding site 2 out of 2 in the Gkrp Bound to AMG0556 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 Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:74.4 occ:1.00 CL1 B:2UW701 0.0 74.4 1.0 C9 B:2UW701 1.7 45.6 1.0 C8 B:2UW701 2.6 40.0 1.0 C5 B:2UW701 2.8 41.2 1.0 S1 B:2UW701 3.0 29.7 1.0 C3 B:2UW701 3.2 36.4 1.0 CG2 B:VAL28 3.8 30.6 1.0 OH B:TYR24 3.8 36.5 1.0 C7 B:2UW701 3.9 36.6 1.0 N1 B:2UW701 4.0 38.8 1.0 CG1 B:VAL28 4.1 32.4 1.0 CB B:ALA521 4.3 29.6 1.0 CD B:PRO29 4.3 31.1 1.0 CB B:VAL28 4.3 32.1 1.0 CA B:VAL28 4.4 31.0 1.0 C6 B:2UW701 4.4 35.8 1.0 CZ B:TYR24 4.5 38.8 1.0 O B:HOH818 4.5 30.6 1.0 O B:HOH882 4.5 36.5 1.0 C4 B:2UW701 4.5 35.2 1.0 C1 B:2UW701 4.6 30.2 1.0 CE1 B:TYR24 4.7 37.8 1.0 CB B:GLU32 5.0 29.7 1.0

N.Tamayo, M.H.Norman, M.D.Bartberger, Y.Bo, J.Chen, R.Cupples, C.Fotsch, C.Hale, F-T Hong, S.R.Jordan, L.Liu, D.J.Lloyd, C.Moyer, N.Nishimura, G.Sivits, S.Tadesse, G.Van, K.C.Yang, D.J.St. Jean. Small Molecule Disruptors of the Glucokinase- Glucokinase Regulatory Protein Interaction:5. New Aryl Sulfones Series, Optimization Through Conformational Analysis J.Med.Chem. 2014.
ISSN: ISSN 0022-2623