Fluorine in PDB 5g3j: Discovery of New Selective Glucocorticoid Receptor Agonist Leads

The structure of Discovery of New Selective Glucocorticoid Receptor Agonist Leads, PDB code: 5g3j was solved by M.Berger, K.Edman, L.Wissler, R.Neuhaus, H.Rehwinkel, H.Schacke, S.Jaroch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.06 / 2.40
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.263, 84.263, 106.678, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 23.5

The binding sites of Fluorine atom in the Discovery of New Selective Glucocorticoid Receptor Agonist Leads (pdb code 5g3j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Discovery of New Selective Glucocorticoid Receptor Agonist Leads, PDB code: 5g3j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Discovery of New Selective Glucocorticoid Receptor Agonist Leads


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of New Selective Glucocorticoid Receptor Agonist Leads within 5.0Å range: probe atom residue distance (Å) B Occ A:F1779 b:65.1 occ:1.00 F26 A:E7T1779 0.0 65.1 1.0 C25 A:E7T1779 1.3 61.8 1.0 C27 A:E7T1779 2.3 62.2 1.0 C24 A:E7T1779 2.4 58.4 1.0 F28 A:E7T1779 2.7 64.7 1.0 CE A:MET646 3.1 54.9 1.0 CZ A:PHE623 3.2 39.1 1.0 CD1 A:LEU563 3.4 38.9 1.0 C29 A:E7T1779 3.6 60.0 1.0 C23 A:E7T1779 3.7 54.8 1.0 CE2 A:PHE623 3.9 41.8 1.0 SG A:CYS643 3.9 54.7 1.0 CE1 A:PHE623 4.1 39.9 1.0 C31 A:E7T1779 4.2 55.2 1.0 SD A:MET646 4.2 57.2 1.0 CD1 A:ILE629 4.7 60.4 1.0 O30 A:E7T1779 4.7 62.5 1.0 C8 A:E7T1779 4.9 49.4 1.0 N10 A:E7T1779 4.9 44.3 1.0 CG A:LEU563 4.9 38.1 1.0 O A:GLN642 4.9 55.1 1.0 CD1 A:LEU621 5.0 47.4 1.0 CA A:CYS643 5.0 50.8 1.0

Fluorine binding site 2 out of 5 in the Discovery of New Selective Glucocorticoid Receptor Agonist Leads


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of New Selective Glucocorticoid Receptor Agonist Leads within 5.0Å range: probe atom residue distance (Å) B Occ A:F1779 b:64.7 occ:1.00 F28 A:E7T1779 0.0 64.7 1.0 C27 A:E7T1779 1.3 62.2 1.0 C25 A:E7T1779 2.3 61.8 1.0 C29 A:E7T1779 2.4 60.0 1.0 F26 A:E7T1779 2.7 65.1 1.0 O30 A:E7T1779 2.7 62.5 1.0 OE1 A:GLN642 3.2 67.4 1.0 CG A:GLN642 3.3 61.9 1.0 CD A:GLN642 3.3 65.5 1.0 C24 A:E7T1779 3.6 58.4 1.0 C31 A:E7T1779 3.7 55.2 1.0 CB A:GLN642 3.8 52.9 1.0 SD A:MET639 3.9 68.0 1.0 NE2 A:GLN642 4.1 45.7 1.0 C23 A:E7T1779 4.1 54.8 1.0 CG A:MET560 4.3 39.3 1.0 CD1 A:LEU563 4.4 38.9 1.0 SG A:CYS643 4.6 54.7 1.0 C3 A:E7T1779 4.9 51.0 1.0 O A:MET639 5.0 57.5 1.0 C A:GLN642 5.0 55.6 1.0

Fluorine binding site 3 out of 5 in the Discovery of New Selective Glucocorticoid Receptor Agonist Leads


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of New Selective Glucocorticoid Receptor Agonist Leads within 5.0Å range: probe atom residue distance (Å) B Occ A:F1779 b:50.9 occ:1.00 F33 A:E7T1779 0.0 50.9 1.0 C32 A:E7T1779 1.4 47.7 1.0 F34 A:E7T1779 2.2 49.0 1.0 F35 A:E7T1779 2.3 47.0 1.0 C6 A:E7T1779 2.4 46.2 1.0 C5 A:E7T1779 2.8 46.9 1.0 O7 A:E7T1779 2.8 42.0 1.0 OD1 A:ASN564 3.0 31.4 1.0 CD1 A:LEU753 3.2 29.7 1.0 CE2 A:PHE749 3.5 34.4 1.0 C8 A:E7T1779 3.8 49.4 1.0 CG A:ASN564 3.9 39.3 1.0 CA A:ASN564 3.9 29.1 1.0 CD2 A:PHE749 4.0 31.4 1.0 C3 A:E7T1779 4.2 51.0 1.0 N10 A:E7T1779 4.2 44.3 1.0 CB A:ASN564 4.3 25.6 1.0 SG A:CYS736 4.4 48.7 1.0 CZ3 A:TRP600 4.5 34.2 1.0 CG A:LEU753 4.6 29.8 1.0 N A:ASN564 4.6 30.7 1.0 CZ A:PHE749 4.6 32.8 1.0 O A:ASN564 4.6 33.5 1.0 CH2 A:TRP600 4.7 35.1 1.0 O A:LEU563 4.7 31.6 1.0 C A:ASN564 4.8 33.4 1.0 C23 A:E7T1779 4.9 54.8 1.0 ND2 A:ASN564 4.9 31.6 1.0 C A:LEU563 4.9 34.1 1.0

Fluorine binding site 4 out of 5 in the Discovery of New Selective Glucocorticoid Receptor Agonist Leads


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of New Selective Glucocorticoid Receptor Agonist Leads within 5.0Å range: probe atom residue distance (Å) B Occ A:F1779 b:49.0 occ:1.00 F34 A:E7T1779 0.0 49.0 1.0 C32 A:E7T1779 1.4 47.7 1.0 F33 A:E7T1779 2.2 50.9 1.0 F35 A:E7T1779 2.3 47.0 1.0 C6 A:E7T1779 2.4 46.2 1.0 O7 A:E7T1779 2.7 42.0 1.0 N10 A:E7T1779 2.8 44.3 1.0 C8 A:E7T1779 3.1 49.4 1.0 C11 A:E7T1779 3.3 42.4 1.0 C21 A:E7T1779 3.4 39.4 1.0 O A:LEU563 3.5 31.6 1.0 CE A:MET604 3.6 42.8 1.0 C22 A:E7T1779 3.6 40.8 1.0 C5 A:E7T1779 3.7 46.9 1.0 CA A:GLY567 3.8 26.7 1.0 CD1 A:LEU753 3.8 29.7 1.0 C A:LEU563 4.2 34.1 1.0 CA A:ASN564 4.2 29.1 1.0 C12 A:E7T1779 4.3 40.5 1.0 OD1 A:ASN564 4.4 31.4 1.0 N A:GLY567 4.4 27.4 1.0 C23 A:E7T1779 4.4 54.8 1.0 C20 A:E7T1779 4.4 41.8 1.0 N A:ASN564 4.5 30.7 1.0 O A:ASN564 4.6 33.5 1.0 C A:GLY567 4.8 31.4 1.0 C15 A:E7T1779 4.8 39.7 1.0 SD A:MET604 4.8 45.9 1.0 C A:ASN564 4.9 33.4 1.0 CZ3 A:TRP600 4.9 34.2 1.0 C3 A:E7T1779 5.0 51.0 1.0

Fluorine binding site 5 out of 5 in the Discovery of New Selective Glucocorticoid Receptor Agonist Leads


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of New Selective Glucocorticoid Receptor Agonist Leads within 5.0Å range: probe atom residue distance (Å) B Occ A:F1779 b:47.0 occ:1.00 F35 A:E7T1779 0.0 47.0 1.0 C32 A:E7T1779 1.4 47.7 1.0 F34 A:E7T1779 2.3 49.0 1.0 F33 A:E7T1779 2.3 50.9 1.0 C6 A:E7T1779 2.4 46.2 1.0 C8 A:E7T1779 2.9 49.4 1.0 C5 A:E7T1779 3.0 46.9 1.0 CE A:MET601 3.3 38.7 1.0 N10 A:E7T1779 3.4 44.3 1.0 CZ3 A:TRP600 3.6 34.2 1.0 O7 A:E7T1779 3.6 42.0 1.0 CE A:MET604 3.7 42.8 1.0 CH2 A:TRP600 3.8 35.1 1.0 C11 A:E7T1779 3.9 42.4 1.0 SD A:MET601 4.0 42.1 1.0 SG A:CYS736 4.1 48.7 1.0 C12 A:E7T1779 4.2 40.5 1.0 C23 A:E7T1779 4.3 54.8 1.0 C3 A:E7T1779 4.4 51.0 1.0 CD1 A:LEU753 4.5 29.7 1.0 C22 A:E7T1779 4.7 40.8 1.0 CE3 A:TRP600 4.7 32.6 1.0 C31 A:E7T1779 4.9 55.2 1.0 OD1 A:ASN564 5.0 31.4 1.0

M.Berger, H.Rehwinkel, N.Schmees, H.Schacke, K.Edman, L.Wissler, A.Reichel, S.Jaroch. Discovery of New Selective Glucocorticoid Receptor Agonist Leads. Bioorg.Med.Chem.Lett. V. 27 437 2017.
ISSN: ISSN 0960-894X
PubMed: 28043796
DOI: 10.1016/J.BMCL.2016.12.047