Fluorine in PDB 3cld: Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate

The structure of Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate, PDB code: 3cld was solved by L.M.Shewchuk, I.Mclay, E.Stewart, K.B.Biggadike, A.M.Hassell, R.K.Bledsoe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	110.43 / 2.84
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	127.340, 127.340, 77.772, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 26.7

The binding sites of Fluorine atom in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate (pdb code 3cld). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate, PDB code: 3cld:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:62.2 occ:1.00 F1 A:GW61 0.0 62.2 1.0 C7 A:GW61 1.4 61.9 1.0 C6 A:GW61 2.3 62.8 1.0 C8 A:GW61 2.3 60.3 1.0 C9 A:GW61 2.6 58.9 1.0 N A:ALA605 3.3 74.5 1.0 CA A:ALA605 3.3 73.5 1.0 C A:MET604 3.4 75.4 1.0 O A:MET604 3.6 75.3 1.0 C5 A:GW61 3.7 64.9 1.0 CB A:MET604 3.7 76.4 1.0 C13 A:GW61 3.7 60.7 1.0 CD2 A:LEU608 3.8 71.0 1.0 CB A:ALA605 4.0 73.0 1.0 F2 A:GW61 4.1 63.6 1.0 C10 A:GW61 4.1 59.2 1.0 C15 A:GW61 4.1 63.4 1.0 CA A:MET604 4.2 75.9 1.0 CB A:LEU608 4.2 71.4 1.0 C14 A:GW61 4.3 58.6 1.0 SD A:MET646 4.5 77.0 1.0 SD A:MET601 4.6 79.5 1.0 C A:ALA605 4.6 73.2 1.0 CG A:LEU608 4.7 71.2 1.0 O1 A:GW61 4.8 60.1 1.0 C4 A:GW61 4.8 67.6 1.0 C12 A:GW61 4.8 59.5 1.0 CD1 A:LEU732 4.8 69.2 1.0 O A:MET601 4.9 75.8 1.0 O A:HOH784 4.9 61.7 1.0 CG A:MET646 4.9 75.9 1.0 CE1 A:PHE623 5.0 73.1 1.0 CG A:MET604 5.0 78.4 1.0

Fluorine binding site 2 out of 6 in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:63.6 occ:1.00 F2 A:GW61 0.0 63.6 1.0 C15 A:GW61 1.4 63.4 1.0 C16 A:GW61 2.3 64.4 1.0 C5 A:GW61 2.3 64.9 1.0 C13 A:GW61 2.3 60.7 1.0 C8 A:GW61 2.6 60.3 1.0 C6 A:GW61 2.7 62.8 1.0 C12 A:GW61 2.8 59.5 1.0 C4 A:GW61 2.9 67.6 1.0 C17 A:GW61 2.9 66.6 1.0 C7 A:GW61 3.2 61.9 1.0 CE1 A:PHE623 3.3 73.1 1.0 C9 A:GW61 3.3 58.9 1.0 C18 A:GW61 3.5 69.0 1.0 C11 A:GW61 3.5 58.8 1.0 O2 A:GW61 3.6 63.6 1.0 C14 A:GW61 3.7 58.6 1.0 C10 A:GW61 3.8 59.2 1.0 CD1 A:PHE623 3.9 73.2 1.0 F1 A:GW61 4.1 62.2 1.0 O3 A:GW61 4.1 75.5 1.0 CD1 A:LEU563 4.2 68.1 1.0 C3 A:GW61 4.3 69.5 1.0 CB A:LEU563 4.3 69.8 1.0 CZ A:PHE623 4.3 73.6 1.0 C20 A:GW61 4.5 72.1 1.0 C19 A:GW61 4.6 67.9 1.0 C23 A:GW61 4.6 81.4 1.0 SD A:MET646 4.6 77.0 1.0 CG A:LEU563 4.7 69.3 1.0 O1 A:GW61 4.8 60.1 1.0 O A:LEU563 4.9 70.5 1.0

Fluorine binding site 3 out of 6 in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:76.8 occ:1.00 F3 A:GW61 0.0 76.8 1.0 C27 A:GW61 1.4 76.0 1.0 S1 A:GW61 2.6 75.2 1.0 O6 A:GW61 2.8 73.5 1.0 C26 A:GW61 3.0 73.5 1.0 CZ A:PHE749 3.2 79.3 1.0 CB A:THR739 3.3 73.7 1.0 CG2 A:THR739 3.3 73.9 1.0 OG1 A:THR739 3.7 73.5 1.0 ND2 A:ASN564 3.8 71.6 1.0 CE2 A:PHE749 3.9 78.5 1.0 CE1 A:PHE749 4.0 78.7 1.0 O A:CYS736 4.2 74.0 1.0 CA A:CYS736 4.3 73.9 1.0 OD1 A:ASN564 4.4 71.7 1.0 CG2 A:ILE747 4.5 80.0 1.0 C20 A:GW61 4.5 72.1 1.0 CG A:ASN564 4.6 71.3 1.0 O4 A:GW61 4.7 82.0 1.0 C19 A:GW61 4.7 67.9 1.0 O A:TYR735 4.7 73.8 1.0 CA A:THR739 4.7 73.8 1.0 C A:CYS736 4.8 73.9 1.0 N A:PHE740 4.9 74.1 1.0 C18 A:GW61 5.0 69.0 1.0 C A:THR739 5.0 74.0 1.0

Fluorine binding site 4 out of 6 in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:69.8 occ:1.00 F1 B:GW62 0.0 69.8 1.0 C7 B:GW62 1.4 69.7 1.0 C6 B:GW62 2.3 70.5 1.0 C8 B:GW62 2.4 68.7 1.0 C9 B:GW62 2.6 67.4 1.0 N B:ALA605 3.2 74.0 1.0 CA B:ALA605 3.3 73.8 1.0 C B:MET604 3.4 74.3 1.0 CB B:MET604 3.6 75.0 1.0 C5 B:GW62 3.6 71.6 1.0 O B:MET604 3.7 74.2 1.0 C13 B:GW62 3.7 69.0 1.0 CB B:ALA605 3.9 73.5 1.0 CD2 B:LEU608 4.0 70.8 1.0 C15 B:GW62 4.1 70.7 1.0 C10 B:GW62 4.1 67.5 1.0 CA B:MET604 4.1 74.5 1.0 F2 B:GW62 4.1 70.8 1.0 SD B:MET601 4.2 74.4 1.0 C14 B:GW62 4.3 68.4 1.0 SD B:MET646 4.5 76.5 1.0 CB B:LEU608 4.5 72.5 1.0 O B:MET601 4.6 72.3 1.0 C B:ALA605 4.6 73.9 1.0 CD1 B:LEU732 4.7 70.6 1.0 C4 B:GW62 4.8 73.8 1.0 CG B:MET646 4.8 75.6 1.0 O1 B:GW62 4.8 67.4 1.0 C12 B:GW62 4.8 68.3 1.0 CG B:MET604 4.9 77.0 1.0 O B:HOH13 4.9 53.3 1.0 CG B:LEU608 4.9 71.7 1.0

Fluorine binding site 5 out of 6 in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:70.8 occ:1.00 F2 B:GW62 0.0 70.8 1.0 C15 B:GW62 1.4 70.7 1.0 C16 B:GW62 2.3 71.6 1.0 C13 B:GW62 2.3 69.0 1.0 C5 B:GW62 2.3 71.6 1.0 C8 B:GW62 2.7 68.7 1.0 C6 B:GW62 2.7 70.5 1.0 C12 B:GW62 2.8 68.3 1.0 C4 B:GW62 2.9 73.8 1.0 C17 B:GW62 2.9 72.8 1.0 C7 B:GW62 3.2 69.7 1.0 C9 B:GW62 3.4 67.4 1.0 CE1 B:PHE623 3.4 76.4 1.0 C18 B:GW62 3.5 75.2 1.0 C11 B:GW62 3.5 67.4 1.0 O2 B:GW62 3.5 71.1 1.0 C14 B:GW62 3.7 68.4 1.0 C10 B:GW62 3.8 67.5 1.0 O3 B:GW62 4.1 80.5 1.0 CD1 B:PHE623 4.1 76.7 1.0 F1 B:GW62 4.1 69.8 1.0 CB B:LEU563 4.3 68.3 1.0 C3 B:GW62 4.3 75.7 1.0 C23 B:GW62 4.3 83.3 1.0 CZ B:PHE623 4.4 76.8 1.0 CD1 B:LEU563 4.4 66.3 1.0 C20 B:GW62 4.5 77.8 1.0 C19 B:GW62 4.6 75.0 1.0 SD B:MET646 4.6 76.5 1.0 CG B:LEU563 4.8 67.6 1.0 O1 B:GW62 4.8 67.4 1.0 O B:LEU563 5.0 69.0 1.0

Fluorine binding site 6 out of 6 in the Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Fluticazone Furoate within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:81.2 occ:1.00 F3 B:GW62 0.0 81.2 1.0 C27 B:GW62 1.4 80.3 1.0 S1 B:GW62 2.6 80.4 1.0 O6 B:GW62 2.6 77.8 1.0 C26 B:GW62 2.9 78.7 1.0 CZ B:PHE749 3.1 79.2 1.0 CB B:THR739 3.3 74.0 1.0 CG2 B:THR739 3.4 73.9 1.0 OG1 B:THR739 3.5 73.8 1.0 CE2 B:PHE749 3.7 79.2 1.0 ND2 B:ASN564 3.9 70.9 1.0 CE1 B:PHE749 4.1 79.4 1.0 CA B:CYS736 4.1 74.2 1.0 O B:CYS736 4.2 74.5 1.0 CG2 B:ILE747 4.2 77.7 1.0 C20 B:GW62 4.3 77.8 1.0 O B:TYR735 4.4 73.9 1.0 OD1 B:ASN564 4.4 72.0 1.0 C19 B:GW62 4.5 75.0 1.0 CG B:ASN564 4.6 70.3 1.0 C B:CYS736 4.7 74.3 1.0 CA B:THR739 4.7 74.1 1.0 CD2 B:TYR735 4.8 74.2 1.0 C18 B:GW62 4.8 75.2 1.0 CE2 B:TYR735 4.9 74.0 1.0 N B:CYS736 4.9 74.2 1.0 O4 B:GW62 4.9 84.5 1.0 CB B:CYS736 4.9 74.2 1.0 C B:TYR735 5.0 74.0 1.0 SG B:CYS736 5.0 74.5 1.0

K.Biggadike, R.K.Bledsoe, A.M.Hassell, B.E.Kirk, I.M.Mclay, L.M.Shewchuk, E.L.Stewart. X-Ray Crystal Structure of the Novel Enhanced-Affinity Glucocorticoid Agonist Fluticasone Furoate in the Glucocorticoid Receptor-Ligand Binding Domain. J.Med.Chem. V. 51 3349 2008.
ISSN: ISSN 0022-2623
PubMed: 18522385
DOI: 10.1021/JM800279T