Fluorine in PDB 4csj: The Discovery of Potent Selective Glucocorticoid Receptor Modulators, Suitable For Inhalation

The structure of The Discovery of Potent Selective Glucocorticoid Receptor Modulators, Suitable For Inhalation, PDB code: 4csj was solved by K.Edman, R.Ahlgren, M.Bengtsson, H.Bladh, S.Backstrom, J.Dahmen, K.Henriksson, P.Hillertz, V.Hulikal, A.Jerre, L.Kinchin, C.Kase, M.Lepisto, I.Mile, S.Nilsson, A.Smailagic, J.Taylor, A.Tjornebo, L.Wissler, T.Hansson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.81 / 2.30
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.354, 84.354, 105.669, 90.00, 90.00, 120.00
R / Rfree (%)	21.85 / 23.38

The binding sites of Fluorine atom in the The Discovery of Potent Selective Glucocorticoid Receptor Modulators, Suitable For Inhalation (pdb code 4csj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the The Discovery of Potent Selective Glucocorticoid Receptor Modulators, Suitable For Inhalation, PDB code: 4csj:

Fluorine binding site 1 out of 1 in the The Discovery of Potent Selective Glucocorticoid Receptor Modulators, Suitable For Inhalation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Discovery of Potent Selective Glucocorticoid Receptor Modulators, Suitable For Inhalation within 5.0Å range: probe atom residue distance (Å) B Occ A:F1778 b:41.3 occ:1.00 F19 A:NN71778 0.0 41.3 1.0 C18 A:NN71778 1.3 39.4 1.0 C20 A:NN71778 2.4 35.8 1.0 C17 A:NN71778 2.4 37.4 1.0 CZ A:ARG611 3.1 50.8 1.0 NE A:ARG611 3.1 45.6 1.0 O A:ALA607 3.3 40.5 1.0 C A:ALA607 3.3 40.5 1.0 NH2 A:ARG611 3.4 40.7 1.0 N A:LEU608 3.5 37.2 1.0 CA A:LEU608 3.6 36.6 1.0 C21 A:NN71778 3.6 35.7 1.0 C16 A:NN71778 3.6 35.3 1.0 NH1 A:ARG611 3.7 44.8 1.0 CD A:ARG611 3.7 51.5 1.0 O A:HOH2045 3.8 54.2 1.0 CB A:ARG611 3.8 40.4 1.0 CB A:ALA607 3.8 36.1 1.0 C15 A:NN71778 4.1 37.8 1.0 CA A:ALA607 4.2 36.0 1.0 O A:HOH2097 4.2 45.2 1.0 CG A:ARG611 4.3 49.2 1.0 CB A:LEU608 4.4 36.5 1.0 O A:HOH2046 4.6 62.0 1.0 O A:HOH2096 4.7 50.6 1.0 C A:LEU608 4.8 41.0 1.0

K.Edman, R.Ahlgren, M.Bengtsson, H.Bladh, S.Backstrom, J.Dahmen, K.Henriksson, P.Hillertz, V.Hulikal, A.Jerre, L.Kinchin, C.Kase, M.Lepisto, I.Mile, S.Nilsson, A.Smailagic, J.Taylor, A.Tjornebo, L.Wissler, T.Hansson. The Discovery of Potent and Selective Non-Steroidal Glucocorticoid Receptor Modulators, Suitable For Inhalation. Bioorg.Med.Chem.Lett. V. 24 2571 2014.
ISSN: ISSN 0960-894X
PubMed: 24755427
DOI: 10.1016/J.BMCL.2014.03.070