Fluorine in PDB 5nft: Glucocorticoid Receptor in Complex with AZD5423

The structure of Glucocorticoid Receptor in Complex with AZD5423, PDB code: 5nft was solved by K.Edman, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.93 / 2.30
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.371, 84.371, 106.119, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 21.5

The binding sites of Fluorine atom in the Glucocorticoid Receptor in Complex with AZD5423 (pdb code 5nft). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Glucocorticoid Receptor in Complex with AZD5423, PDB code: 5nft:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Glucocorticoid Receptor in Complex with AZD5423


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glucocorticoid Receptor in Complex with AZD5423 within 5.0Å range: probe atom residue distance (Å) B Occ A:F804 b:37.1 occ:1.00 F32 A:8W8804 0.0 37.1 1.0 C19 A:8W8804 1.3 33.4 1.0 C8 A:8W8804 2.3 30.8 1.0 C9 A:8W8804 2.4 31.7 1.0 O A:ALA607 3.3 37.6 1.0 C A:ALA607 3.3 36.2 1.0 CZ A:ARG611 3.3 50.0 1.0 NH1 A:ARG611 3.4 35.9 1.0 N A:LEU608 3.5 33.2 1.0 NE A:ARG611 3.6 48.7 1.0 C5 A:8W8804 3.6 31.5 1.0 C4 A:8W8804 3.6 30.1 1.0 CB A:ALA607 3.7 29.6 1.0 CA A:LEU608 3.7 33.0 1.0 NH2 A:ARG611 3.7 39.1 1.0 O A:HOH935 3.9 42.1 1.0 C16 A:8W8804 4.1 31.2 1.0 CA A:ALA607 4.1 30.8 1.0 O A:HOH959 4.1 37.9 1.0 O A:HOH961 4.1 54.9 1.0 CB A:ARG611 4.2 40.0 1.0 CD A:ARG611 4.3 52.7 1.0 CB A:LEU608 4.5 32.2 1.0 O A:HOH925 4.6 61.4 1.0 CG A:ARG611 4.8 51.9 1.0 C A:LEU608 4.9 38.1 1.0 O A:HOH923 4.9 30.3 1.0

Fluorine binding site 2 out of 4 in the Glucocorticoid Receptor in Complex with AZD5423


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glucocorticoid Receptor in Complex with AZD5423 within 5.0Å range: probe atom residue distance (Å) B Occ A:F804 b:42.8 occ:1.00 F33 A:8W8804 0.0 42.8 1.0 C25 A:8W8804 1.4 40.6 1.0 F34 A:8W8804 2.1 41.6 1.0 F35 A:8W8804 2.2 39.2 1.0 C20 A:8W8804 2.4 36.8 1.0 O29 A:8W8804 2.9 36.9 1.0 SD A:MET560 3.2 46.9 1.0 N28 A:8W8804 3.3 32.1 1.0 CG A:MET560 3.4 41.3 1.0 CE A:MET560 3.5 44.3 1.0 CE1 A:TYR735 3.6 52.0 1.0 C11 A:8W8804 3.8 35.0 1.0 C18 A:8W8804 3.9 37.8 1.0 CD1 A:TYR735 3.9 50.0 1.0 O30 A:8W8804 4.0 42.0 1.0 CG A:GLN642 4.3 47.8 1.0 C14 A:8W8804 4.4 34.0 1.0 NE2 A:GLN642 4.4 42.6 1.0 C6 A:8W8804 4.4 35.3 1.0 C24 A:8W8804 4.5 33.7 1.0 C22 A:8W8804 4.7 39.6 1.0 CD A:GLN642 4.8 53.3 1.0 CB A:MET560 4.8 38.2 1.0 CZ A:TYR735 4.8 62.3 1.0 OD1 A:ASN564 4.8 30.4 1.0 CB A:GLN642 4.8 49.6 1.0 C2 A:8W8804 4.9 33.5 1.0 CG2 A:THR739 4.9 38.7 1.0 OG1 A:THR739 4.9 40.5 1.0 C1 A:8W8804 4.9 35.3 1.0

Fluorine binding site 3 out of 4 in the Glucocorticoid Receptor in Complex with AZD5423


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Glucocorticoid Receptor in Complex with AZD5423 within 5.0Å range: probe atom residue distance (Å) B Occ A:F804 b:41.6 occ:1.00 F34 A:8W8804 0.0 41.6 1.0 C25 A:8W8804 1.4 40.6 1.0 F33 A:8W8804 2.1 42.8 1.0 F35 A:8W8804 2.2 39.2 1.0 C20 A:8W8804 2.3 36.8 1.0 O29 A:8W8804 2.7 36.9 1.0 OG1 A:THR739 3.4 40.5 1.0 CB A:THR739 3.4 40.2 1.0 N28 A:8W8804 3.5 32.1 1.0 CD1 A:TYR735 3.5 50.0 1.0 CA A:CYS736 3.6 38.1 1.0 CE1 A:TYR735 3.6 52.0 1.0 CG2 A:THR739 3.6 38.7 1.0 CZ A:PHE749 4.1 31.7 1.0 CB A:CYS736 4.1 37.5 1.0 N A:CYS736 4.1 40.4 1.0 O A:TYR735 4.2 46.2 1.0 SD A:MET560 4.2 46.9 1.0 SG A:CYS736 4.3 40.1 1.0 NE2 A:GLN642 4.4 42.6 1.0 C A:TYR735 4.4 46.2 1.0 O A:CYS736 4.4 38.8 1.0 C A:CYS736 4.5 39.5 1.0 C24 A:8W8804 4.7 33.7 1.0 CE2 A:PHE749 4.7 33.4 1.0 CG A:MET560 4.8 41.3 1.0 CG A:TYR735 4.8 49.4 1.0 CA A:THR739 4.9 36.9 1.0 CZ A:TYR735 5.0 62.3 1.0

Fluorine binding site 4 out of 4 in the Glucocorticoid Receptor in Complex with AZD5423


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Glucocorticoid Receptor in Complex with AZD5423 within 5.0Å range: probe atom residue distance (Å) B Occ A:F804 b:39.2 occ:1.00 F35 A:8W8804 0.0 39.2 1.0 C25 A:8W8804 1.4 40.6 1.0 F34 A:8W8804 2.2 41.6 1.0 F33 A:8W8804 2.2 42.8 1.0 C20 A:8W8804 2.4 36.8 1.0 N28 A:8W8804 2.7 32.1 1.0 OD1 A:ASN564 3.2 30.4 1.0 ND2 A:ASN564 3.3 32.9 1.0 CG A:MET560 3.3 41.3 1.0 O29 A:8W8804 3.5 36.9 1.0 CZ A:PHE749 3.6 31.7 1.0 SD A:MET560 3.6 46.9 1.0 CG A:ASN564 3.6 37.6 1.0 CE2 A:PHE749 4.0 33.4 1.0 CG2 A:THR739 4.1 38.7 1.0 C24 A:8W8804 4.1 33.7 1.0 CG2 A:ILE747 4.1 37.7 1.0 C11 A:8W8804 4.4 35.0 1.0 CE1 A:PHE749 4.4 33.6 1.0 CB A:THR739 4.6 40.2 1.0 O A:MET560 4.7 36.5 1.0 CE A:MET560 4.8 44.3 1.0 CB A:MET560 4.8 38.2 1.0 C21 A:8W8804 4.8 31.8 1.0 C14 A:8W8804 4.9 34.0 1.0 C23 A:8W8804 4.9 33.5 1.0 C18 A:8W8804 5.0 37.8 1.0 OG1 A:THR739 5.0 40.5 1.0

M.Hemmerling, S.Nilsson, K.Edman, S.Eirefelt, W.Russell, R.Hendrickx, E.Johnsson, C.Karrman Mardh, M.Berger, H.Rehwinkel, A.Abrahamsson, J.Dahmen, A.R.Eriksson, B.Gabos, K.Henriksson, N.Hossain, S.Ivanova, A.H.Jansson, T.J.Jensen, A.Jerre, H.Johansson, T.Klingstedt, M.Lepisto, M.Lindsjo, I.Mile, G.Nikitidis, J.Steele, U.Tehler, L.Wissler, T.Hansson. Selective Nonsteroidal Glucocorticoid Receptor Modulators For the Inhaled Treatment of Pulmonary Diseases. J. Med. Chem. V. 60 8591 2017.
ISSN: ISSN 1520-4804
PubMed: 28937774
DOI: 10.1021/ACS.JMEDCHEM.7B01215