Fluorine in PDB 7prx: Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment

The structure of Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment, PDB code: 7prx was solved by K.Edman, L.Wissler, C.Koehler, S.Postel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.26 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.342, 73.433, 43.933, 90, 105.86, 90
R / Rfree (%)	22.6 / 28.1

The binding sites of Fluorine atom in the Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment (pdb code 7prx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment, PDB code: 7prx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:43.6 occ:1.00 F43 A:82H801 0.0 43.6 1.0 C32 A:82H801 1.4 43.2 1.0 F44 A:82H801 2.2 43.4 1.0 C29 A:82H801 2.4 43.3 1.0 C21 A:82H801 2.4 42.4 1.0 N36 A:82H801 2.7 40.1 1.0 ND2 A:ASN564 3.1 47.7 1.0 CZ A:PHE749 3.1 55.1 1.0 OD1 A:ASN564 3.2 48.3 1.0 O38 A:82H801 3.5 43.1 1.0 CE2 A:PHE749 3.5 55.4 1.0 CG A:ASN564 3.5 45.9 1.0 CG2 A:THR739 3.7 66.7 1.0 CE1 A:PHE749 4.0 55.2 1.0 C31 A:82H801 4.1 38.5 1.0 CB A:THR739 4.1 66.3 1.0 CG2 A:ILE747 4.3 66.0 1.0 C3 A:82H801 4.4 42.8 1.0 OG1 A:THR739 4.6 66.2 1.0 CD2 A:PHE749 4.7 54.6 1.0 C28 A:82H801 4.7 38.2 1.0 C14 A:82H801 4.9 41.6 1.0 C6 A:82H801 4.9 43.9 1.0 O A:CYS736 4.9 62.3 1.0 CA A:CYS736 4.9 61.6 1.0 C30 A:82H801 5.0 38.3 1.0 O A:MET560 5.0 48.4 1.0 SG A:CYS736 5.0 63.0 1.0

Fluorine binding site 2 out of 2 in the Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Wildtype Ligand Binding Domain of the Glucocorticoid Receptor Complexed with Velsecorat and A PGC1A Coactivator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:43.4 occ:1.00 F44 A:82H801 0.0 43.4 1.0 C32 A:82H801 1.4 43.2 1.0 F43 A:82H801 2.2 43.6 1.0 C29 A:82H801 2.3 43.3 1.0 C21 A:82H801 2.4 42.4 1.0 O38 A:82H801 2.8 43.1 1.0 CB A:THR739 3.1 66.3 1.0 OG1 A:THR739 3.2 66.2 1.0 CA A:CYS736 3.3 61.6 1.0 N36 A:82H801 3.5 40.1 1.0 CG2 A:THR739 3.5 66.7 1.0 O A:CYS736 3.9 62.3 1.0 CD2 A:TYR735 3.9 62.7 1.0 CE2 A:TYR735 4.0 63.7 1.0 N A:CYS736 4.0 61.0 1.0 CB A:CYS736 4.0 61.6 1.0 O A:TYR735 4.0 60.2 1.0 C A:CYS736 4.1 62.4 1.0 CZ A:PHE749 4.1 55.1 1.0 C A:TYR735 4.3 60.5 1.0 SG A:CYS736 4.5 63.0 1.0 NE2 A:GLN642 4.5 61.8 1.0 CA A:THR739 4.5 66.5 1.0 C31 A:82H801 4.7 38.5 1.0 CE2 A:PHE749 4.7 55.4 1.0 N A:THR739 4.9 66.6 1.0

S.Postel, L.Wissler, C.A.Johansson, A.Gunnarsson, E.Gordon, B.Collins, M.Castaldo, C.Kohler, D.Oling, P.Johansson, L.F.Roth, B.Beinsteiner, I.Dainty, S.Delaney, B.P.Klaholz, I.M.L.Billas, K.Edman. Quaternary Glucocorticoid Receptor Structure Highlights Allosteric Interdomain Communication Nat.Struct.Mol.Biol. 2023.
ISSN: ESSN 1545-9985
DOI: 10.1038/S41594-022-00914-4