Chlorine in PDB 5uc1: Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism

The structure of Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism, PDB code: 5uc1 was solved by L.C.Pedersen, J.Min, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.09 / 2.35
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	48.361, 48.361, 385.802, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 25.4

The binding sites of Chlorine atom in the Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism (pdb code 5uc1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism, PDB code: 5uc1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl804 b:60.4 occ:1.00 N B:THR552 3.3 55.3 1.0 OE1 A:GLN593 3.4 73.1 1.0 O2 B:CPS802 3.5 59.4 1.0 CD B:PRO633 3.6 53.0 1.0 CG A:GLN593 3.6 60.3 1.0 CA B:THR551 3.7 61.9 1.0 OG1 B:THR552 3.8 53.0 1.0 CB B:THR551 3.9 57.3 1.0 CD A:GLN593 3.9 67.1 1.0 CD2 B:LEU632 3.9 46.1 1.0 C13 B:CPS802 4.0 61.9 1.0 C B:THR551 4.0 58.8 1.0 CB B:THR552 4.1 53.4 1.0 CG B:PRO633 4.2 51.7 1.0 CG2 B:THR551 4.2 55.2 1.0 CA B:THR552 4.3 53.2 1.0 C12 B:CPS802 4.3 58.0 1.0 CB B:LEU632 4.8 54.6 1.0 N B:PRO633 4.8 59.0 1.0 O B:ASP550 4.9 67.2 1.0 CG B:LEU632 4.9 57.1 1.0 CB A:GLN593 4.9 51.6 1.0 N B:THR551 5.0 63.9 1.0

Chlorine binding site 2 out of 4 in the Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl805 b:72.7 occ:0.82 N A:LEU681 3.1 55.3 1.0 N A:GLU680 3.4 60.9 1.0 C A:SER678 3.4 61.4 1.0 CA A:SER678 3.5 60.0 1.0 CB A:LEU681 3.7 60.4 1.0 O A:SER678 3.8 64.7 1.0 CB A:GLU680 3.8 58.8 1.0 CB A:SER678 3.8 60.7 1.0 N A:GLN679 3.8 63.3 1.0 CA A:GLU680 3.9 60.6 1.0 C A:GLU680 4.0 57.1 1.0 CA A:LEU681 4.0 58.6 1.0 C A:GLN679 4.3 62.2 1.0 CA A:GLN679 4.7 64.3 1.0 OG A:SER678 4.7 60.6 1.0 O A:LYS677 4.8 71.0 1.0 N A:SER678 4.8 68.4 1.0

Chlorine binding site 3 out of 4 in the Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl804 b:57.7 occ:1.00 O2 A:CPS802 3.3 60.0 1.0 N A:THR552 3.3 52.5 1.0 NE2 B:GLN593 3.4 69.9 1.0 CG B:GLN593 3.5 58.5 1.0 CA A:THR551 3.7 60.0 1.0 CD A:PRO633 3.8 51.8 1.0 C13 A:CPS802 3.9 62.1 1.0 OG1 A:THR552 3.9 51.6 1.0 CB A:THR551 3.9 51.8 1.0 CD B:GLN593 3.9 65.8 1.0 C A:THR551 4.0 56.9 1.0 CD2 A:LEU632 4.1 46.5 1.0 CB A:THR552 4.1 50.4 1.0 C12 A:CPS802 4.2 58.3 1.0 CG2 A:THR551 4.3 54.1 1.0 CG A:PRO633 4.3 51.0 1.0 CA A:THR552 4.3 50.6 1.0 CB B:GLN593 4.8 53.0 1.0 O A:ASP550 4.8 63.3 1.0 N A:PRO633 4.9 54.9 1.0 CB A:LEU632 4.9 55.1 1.0 N A:THR551 4.9 61.9 1.0 CG A:LEU632 5.0 58.0 1.0

Chlorine binding site 4 out of 4 in the Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structural Analysis of Glucocorticoid Receptor Beta Ligand Binding Domain Complexed with Glucocorticoid Antagonist Ru-486: Implication of Helix 12 in Antagonism within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl805 b:72.4 occ:0.86 N B:LEU681 3.2 58.0 1.0 CA B:SER678 3.2 62.6 1.0 C B:SER678 3.3 62.9 1.0 N B:GLU680 3.4 66.6 1.0 CB B:SER678 3.4 62.3 1.0 O B:SER678 3.6 62.8 1.0 N B:GLN679 3.7 66.4 1.0 CB B:GLU680 3.7 63.3 1.0 CB B:LEU681 3.8 56.6 1.0 CA B:GLU680 3.9 60.4 1.0 C B:GLU680 4.0 60.7 1.0 CA B:LEU681 4.1 58.0 1.0 C B:GLN679 4.3 64.4 1.0 N B:SER678 4.6 66.9 1.0 CA B:GLN679 4.6 65.1 1.0 O B:LYS677 4.7 71.0 1.0 OG B:SER678 4.8 66.0 1.0

J.Min, L.Perera, J.M.Krahn, C.M.Jewell, A.F.Moon, J.A.Cidlowski, L.C.Pedersen. Probing Dominant Negative Behavior of Glucocorticoid Receptor Beta Through A Hybrid Structural and Biochemical Approach. Mol. Cell. Biol. 2018.
ISSN: ESSN 1098-5549
PubMed: 29437838
DOI: 10.1128/MCB.00453-17