Fluorine in PDB 7prw: The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP

The structure of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP, PDB code: 7prw was solved by S.Postel, K.Edman, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.39 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.21, 122.724, 130.449, 90, 90, 90
R / Rfree (%)	20.2 / 26.3

The structure of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Fluorine atom in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP (pdb code 7prw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP, PDB code: 7prw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range: probe atom residue distance (Å) B Occ A:F804 b:62.6 occ:1.00 F43 A:82H804 0.0 62.6 1.0 C32 A:82H804 1.4 62.4 1.0 F44 A:82H804 2.2 62.7 1.0 C29 A:82H804 2.3 62.6 1.0 C21 A:82H804 2.4 61.5 1.0 N36 A:82H804 2.7 60.0 1.0 OD1 A:ASN564 3.3 76.4 1.0 ND2 A:ASN564 3.3 76.3 1.0 O38 A:82H804 3.5 61.8 1.0 CG A:MET560 3.7 78.0 1.0 CG A:ASN564 3.7 75.6 1.0 CZ A:PHE749 3.9 117.8 1.0 C3 A:82H804 3.9 57.2 1.0 C6 A:82H804 4.0 57.2 1.0 C31 A:82H804 4.1 58.4 1.0 CE2 A:PHE749 4.1 118.0 1.0 CG2 A:THR739 4.2 106.3 1.0 CG2 A:ILE747 4.2 120.4 1.0 CB A:MET560 4.2 77.0 1.0 SD A:MET560 4.3 81.0 1.0 C14 A:82H804 4.3 57.1 1.0 O A:MET560 4.6 76.9 1.0 C17 A:82H804 4.7 57.1 1.0 CE1 A:PHE749 4.7 118.0 1.0 C30 A:82H804 4.8 57.2 1.0 CB A:THR739 4.9 106.1 1.0 C10 A:82H804 4.9 57.1 1.0 CA A:MET560 5.0 76.9 1.0

Fluorine binding site 2 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range: probe atom residue distance (Å) B Occ A:F804 b:62.7 occ:1.00 F44 A:82H804 0.0 62.7 1.0 C32 A:82H804 1.4 62.4 1.0 F43 A:82H804 2.2 62.6 1.0 C29 A:82H804 2.3 62.6 1.0 C21 A:82H804 2.4 61.5 1.0 O38 A:82H804 2.9 61.8 1.0 CB A:THR739 3.4 106.1 1.0 N36 A:82H804 3.4 60.0 1.0 CG2 A:THR739 3.5 106.3 1.0 CA A:CYS736 3.6 92.8 1.0 OG1 A:THR739 3.6 106.9 1.0 CE2 A:TYR735 3.8 96.7 1.0 CD2 A:TYR735 4.0 95.5 1.0 CB A:CYS736 4.1 92.8 1.0 CZ A:PHE749 4.1 117.8 1.0 O A:TYR735 4.1 91.9 1.0 O A:CYS736 4.2 94.8 1.0 N A:CYS736 4.2 91.9 1.0 SG A:CYS736 4.3 94.3 1.0 C A:CYS736 4.4 94.5 1.0 C A:TYR735 4.5 91.8 1.0 CE2 A:PHE749 4.6 118.0 1.0 CZ A:TYR735 4.6 97.9 1.0 NE2 A:GLN642 4.7 70.4 1.0 C31 A:82H804 4.8 58.4 1.0 CA A:THR739 4.9 105.3 1.0 CG A:TYR735 4.9 94.2 1.0 SD A:MET560 4.9 81.0 1.0

Fluorine binding site 3 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range: probe atom residue distance (Å) B Occ B:F806 b:80.6 occ:1.00 F43 B:82H806 0.0 80.6 1.0 C32 B:82H806 1.4 80.3 1.0 F44 B:82H806 2.2 80.9 1.0 C29 B:82H806 2.4 80.0 1.0 C21 B:82H806 2.4 79.7 1.0 N36 B:82H806 2.7 78.5 1.0 CZ B:PHE749 3.4 109.7 1.0 OD1 B:ASN564 3.4 87.1 1.0 O38 B:82H806 3.5 80.3 1.0 ND2 B:ASN564 3.5 88.4 1.0 CE2 B:PHE749 3.6 109.8 1.0 CG B:ASN564 3.9 87.5 1.0 CG2 B:THR739 4.1 112.7 1.0 C31 B:82H806 4.2 77.3 1.0 C3 B:82H806 4.3 77.0 1.0 CE1 B:PHE749 4.4 109.6 1.0 CB B:THR739 4.4 112.4 1.0 C6 B:82H806 4.6 77.3 1.0 SG B:CYS736 4.7 96.5 1.0 CB B:MET560 4.7 100.1 1.0 CG2 B:ILE747 4.7 119.4 1.0 CD2 B:PHE749 4.7 109.1 1.0 C14 B:82H806 4.7 76.8 1.0 OG1 B:THR739 4.8 113.3 1.0 CA B:CYS736 4.9 96.8 1.0 CG B:MET560 4.9 100.8 1.0 C28 B:82H806 4.9 77.2 1.0 SD B:MET560 5.0 101.7 1.0 O B:MET560 5.0 100.2 1.0 C30 B:82H806 5.0 76.3 1.0

Fluorine binding site 4 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range: probe atom residue distance (Å) B Occ B:F806 b:80.9 occ:1.00 F44 B:82H806 0.0 80.9 1.0 C32 B:82H806 1.4 80.3 1.0 F43 B:82H806 2.2 80.6 1.0 C29 B:82H806 2.3 80.0 1.0 C21 B:82H806 2.3 79.7 1.0 O38 B:82H806 2.7 80.3 1.0 CA B:CYS736 3.3 96.8 1.0 N36 B:82H806 3.5 78.5 1.0 CD2 B:TYR735 3.5 100.9 1.0 OG1 B:THR739 3.6 113.3 1.0 CE2 B:TYR735 3.6 102.2 1.0 CB B:THR739 3.7 112.4 1.0 O B:TYR735 3.8 96.0 1.0 N B:CYS736 3.9 95.8 1.0 NE2 B:GLN642 3.9 105.0 1.0 CB B:CYS736 4.0 96.6 1.0 CG2 B:THR739 4.0 112.7 1.0 C B:TYR735 4.1 95.8 1.0 O B:CYS736 4.2 98.4 1.0 C B:CYS736 4.3 98.6 1.0 SG B:CYS736 4.3 96.5 1.0 CZ B:PHE749 4.5 109.7 1.0 CG B:TYR735 4.5 99.5 1.0 CZ B:TYR735 4.7 103.9 1.0 C31 B:82H806 4.8 77.3 1.0 CD B:GLN642 4.8 104.2 1.0 CE2 B:PHE749 4.9 109.8 1.0 CG B:GLN642 4.9 98.7 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