Chlorine in PDB 3e7c: Glucocorticoid Receptor Lbd Bound to GSK866

The structure of Glucocorticoid Receptor Lbd Bound to GSK866, PDB code: 3e7c was solved by K.P.Madauss, S.P.Williams, I.Mclay, E.L.Stewart, R.K.Bledsoe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.91 / 2.15
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	126.654, 126.654, 78.991, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 26.6

The structure of Glucocorticoid Receptor Lbd Bound to GSK866 also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Glucocorticoid Receptor Lbd Bound to GSK866 (pdb code 3e7c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Glucocorticoid Receptor Lbd Bound to GSK866, PDB code: 3e7c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Glucocorticoid Receptor Lbd Bound to GSK866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Glucocorticoid Receptor Lbd Bound to GSK866 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:75.8 occ:1.00 CL1 A:8661 0.0 75.8 1.0 C19 A:8661 1.7 50.4 1.0 C20 A:8661 2.7 63.6 1.0 C18 A:8661 2.7 52.0 1.0 C17 A:8661 3.0 58.9 1.0 N1 A:8661 3.2 65.3 1.0 CD1 A:LEU563 3.2 58.0 1.0 C2 A:8661 3.6 59.2 1.0 O3 A:8661 3.7 56.3 1.0 C5 A:8661 3.9 53.0 1.0 C21 A:8661 3.9 60.1 1.0 C23 A:8661 4.0 49.1 1.0 CZ A:PHE623 4.4 64.4 1.0 CB A:LEU563 4.4 60.7 1.0 CG A:LEU563 4.4 70.1 1.0 C3 A:8661 4.4 50.6 1.0 C22 A:8661 4.4 52.6 1.0 C4 A:8661 4.6 50.9 1.0 CG A:GLN642 4.6 69.7 1.0 N2 A:8661 4.7 45.4 1.0 O1 A:8661 4.8 51.2 1.0 CE2 A:PHE623 4.8 55.7 1.0 C1 A:8661 4.8 54.7 1.0

Chlorine binding site 2 out of 4 in the Glucocorticoid Receptor Lbd Bound to GSK866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Glucocorticoid Receptor Lbd Bound to GSK866 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:77.5 occ:1.00 CL2 A:8661 0.0 77.5 1.0 C23 A:8661 1.7 49.1 1.0 O A:TYR735 2.6 99.6 1.0 C22 A:8661 2.6 52.6 1.0 C18 A:8661 2.7 52.0 1.0 C17 A:8661 3.0 58.9 1.0 C A:TYR735 3.1 94.0 1.0 CA A:CYS736 3.2 83.6 1.0 O3 A:8661 3.2 56.3 1.0 C1 A:8661 3.2 54.7 1.0 N A:CYS736 3.3 85.6 1.0 NE2 A:GLN642 3.5 52.3 1.0 N1 A:8661 3.8 65.3 1.0 OG1 A:THR739 3.8 91.4 1.0 CB A:CYS736 3.9 72.1 1.0 C21 A:8661 3.9 60.1 1.0 C2 A:8661 3.9 59.2 1.0 C19 A:8661 4.0 50.4 1.0 CG A:TYR735 4.0 0.5 1.0 CB A:THR739 4.1 89.2 1.0 CD2 A:TYR735 4.1 0.6 1.0 CD A:GLN642 4.2 64.9 1.0 CB A:TYR735 4.3 0.6 1.0 CA A:TYR735 4.3 97.5 1.0 CD1 A:TYR735 4.3 0.5 1.0 C A:CYS736 4.4 87.8 1.0 C20 A:8661 4.4 63.6 1.0 CG2 A:THR739 4.5 86.7 1.0 C3 A:8661 4.5 50.6 1.0 CE2 A:TYR735 4.5 0.6 1.0 O A:CYS736 4.7 84.6 1.0 CG A:GLN642 4.7 69.7 1.0 CE1 A:TYR735 4.7 0.5 1.0 OE1 A:GLN642 4.8 74.7 1.0 CZ A:TYR735 4.8 0.7 1.0 O A:LEU732 4.9 70.7 1.0 SG A:CYS736 5.0 72.7 1.0

Chlorine binding site 3 out of 4 in the Glucocorticoid Receptor Lbd Bound to GSK866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Glucocorticoid Receptor Lbd Bound to GSK866 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:79.2 occ:1.00 CL1 B:8662 0.0 79.2 1.0 C19 B:8662 1.7 48.2 1.0 C20 B:8662 2.6 54.9 1.0 C18 B:8662 2.7 48.1 1.0 C17 B:8662 3.0 62.0 1.0 N1 B:8662 3.2 63.8 1.0 CD1 B:LEU563 3.5 61.3 1.0 C2 B:8662 3.5 63.3 1.0 O3 B:8662 3.7 57.4 1.0 CE B:MET639 3.8 0.6 1.0 C21 B:8662 3.9 53.7 1.0 C23 B:8662 4.0 47.4 1.0 C5 B:8662 4.0 51.6 1.0 C3 B:8662 4.4 49.3 1.0 C22 B:8662 4.4 52.5 1.0 CB B:LEU563 4.6 68.2 1.0 CG B:LEU563 4.7 70.4 1.0 C4 B:8662 4.7 52.2 1.0 CZ B:PHE623 4.8 52.8 1.0 O1 B:8662 4.8 53.2 1.0 C1 B:8662 4.8 56.0 1.0 N2 B:8662 4.9 43.6 1.0 CG B:GLN642 4.9 75.4 1.0

Chlorine binding site 4 out of 4 in the Glucocorticoid Receptor Lbd Bound to GSK866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Glucocorticoid Receptor Lbd Bound to GSK866 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:83.7 occ:1.00 CL2 B:8662 0.0 83.7 1.0 C23 B:8662 1.7 47.4 1.0 O B:TYR735 2.1 80.8 1.0 C22 B:8662 2.6 52.5 1.0 C B:TYR735 2.7 81.8 1.0 C18 B:8662 2.7 48.1 1.0 CA B:CYS736 3.0 71.9 1.0 N B:CYS736 3.0 73.4 1.0 C17 B:8662 3.1 62.0 1.0 O3 B:8662 3.3 57.4 1.0 OG1 B:THR739 3.4 89.6 1.0 C1 B:8662 3.5 56.0 1.0 CG B:TYR735 3.7 93.1 1.0 NE2 B:GLN642 3.8 82.5 1.0 CB B:CYS736 3.8 62.7 1.0 CA B:TYR735 3.8 84.4 1.0 CB B:TYR735 3.8 86.4 1.0 CD1 B:TYR735 3.9 97.2 1.0 N1 B:8662 3.9 63.8 1.0 C21 B:8662 3.9 53.7 1.0 C19 B:8662 4.0 48.2 1.0 CB B:THR739 4.1 82.5 1.0 C2 B:8662 4.1 63.3 1.0 CD2 B:TYR735 4.1 94.3 1.0 C B:CYS736 4.2 79.4 1.0 CD B:GLN642 4.2 75.5 1.0 O B:CYS736 4.4 79.9 1.0 C20 B:8662 4.5 54.9 1.0 CE1 B:TYR735 4.5 96.6 1.0 OE1 B:GLN642 4.5 72.7 1.0 C3 B:8662 4.6 49.3 1.0 CE2 B:TYR735 4.7 0.3 1.0 O B:LEU732 4.7 69.9 1.0 CZ B:TYR735 4.9 0.7 1.0 N B:TYR735 4.9 82.7 1.0 SG B:CYS736 4.9 69.9 1.0 CG2 B:THR739 4.9 88.6 1.0

K.P.Madauss, R.K.Bledsoe, I.Mclay, E.L.Stewart, I.J.Uings, G.Weingarten, S.P.Williams. The First X-Ray Crystal Structure of the Glucocorticoid Receptor Bound to A Non-Steroidal Agonist. Bioorg.Med.Chem.Lett. V. 18 6097 2008.
ISSN: ISSN 0960-894X
PubMed: 18952422
DOI: 10.1016/J.BMCL.2008.10.021