Fluorine in PDB 3gn8: X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone

The structure of X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone, PDB code: 3gn8 was solved by E.A.Ortlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.01 / 2.50
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	104.218, 104.218, 144.166, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 25.5

The binding sites of Fluorine atom in the X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone (pdb code 3gn8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone, PDB code: 3gn8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone within 5.0Å range: probe atom residue distance (Å) B Occ A:F247 b:19.4 occ:1.00 F1 A:DEX247 0.0 19.4 1.0 C9 A:DEX247 1.4 22.6 1.0 C10 A:DEX247 2.4 24.6 1.0 C8 A:DEX247 2.4 22.4 1.0 C11 A:DEX247 2.4 22.2 1.0 C5 A:DEX247 2.7 18.8 1.0 C7 A:DEX247 2.8 22.4 1.0 C14 A:DEX247 2.8 24.0 1.0 C1 A:DEX247 2.8 22.7 1.0 C12 A:DEX247 3.0 22.9 1.0 C6 A:DEX247 3.3 30.9 1.0 CE1 A:PHE92 3.3 27.1 1.0 C4 A:DEX247 3.4 21.6 1.0 C13 A:DEX247 3.5 24.2 1.0 C2 A:DEX247 3.6 18.7 1.0 O2 A:DEX247 3.7 23.6 1.0 C19 A:DEX247 3.8 20.9 1.0 C3 A:DEX247 3.8 30.9 1.0 CB A:LEU32 4.0 27.3 1.0 CD1 A:PHE92 4.0 26.7 1.0 C15 A:DEX247 4.2 24.6 1.0 CD1 A:LEU32 4.3 25.5 1.0 CZ A:PHE92 4.3 26.8 1.0 O3 A:DEX247 4.3 26.2 1.0 CG A:LEU32 4.5 27.2 1.0 C17 A:DEX247 4.5 25.6 1.0 CD2 A:LEU32 4.6 27.2 1.0 SD A:MET115 4.6 35.5 1.0 C18 A:DEX247 4.6 23.4 1.0 CE A:MET115 4.7 34.8 1.0 O A:LEU32 4.8 28.1 1.0 O1 A:DEX247 4.8 19.5 1.0 CA A:LEU32 5.0 27.8 1.0

Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of ANCGR2 in Complex with Dexamethasone within 5.0Å range: probe atom residue distance (Å) B Occ B:F247 b:21.3 occ:1.00 F1 B:DEX247 0.0 21.3 1.0 C9 B:DEX247 1.3 22.2 1.0 C11 B:DEX247 2.3 22.7 1.0 C8 B:DEX247 2.3 22.8 1.0 C10 B:DEX247 2.3 22.9 1.0 C5 B:DEX247 2.7 22.0 1.0 C7 B:DEX247 2.7 22.3 1.0 C14 B:DEX247 2.8 23.8 1.0 C1 B:DEX247 2.8 24.0 1.0 C12 B:DEX247 2.9 22.9 1.0 C6 B:DEX247 3.2 24.5 1.0 CE1 B:PHE92 3.4 27.9 1.0 C4 B:DEX247 3.4 21.9 1.0 C13 B:DEX247 3.5 24.2 1.0 C2 B:DEX247 3.5 23.5 1.0 O2 B:DEX247 3.6 22.4 1.0 C19 B:DEX247 3.7 18.9 1.0 C3 B:DEX247 3.8 25.4 1.0 CD1 B:PHE92 4.0 28.4 1.0 CB B:LEU32 4.1 28.6 1.0 C15 B:DEX247 4.3 25.0 1.0 CZ B:PHE92 4.4 27.9 1.0 O3 B:DEX247 4.4 25.5 1.0 CD1 B:LEU32 4.4 26.1 1.0 C17 B:DEX247 4.5 24.5 1.0 SD B:MET115 4.6 38.5 1.0 C18 B:DEX247 4.6 24.6 1.0 CG B:LEU32 4.7 27.1 1.0 CE B:MET115 4.7 37.4 1.0 O B:LEU32 4.7 30.1 1.0 CD2 B:LEU32 4.8 25.9 1.0 O1 B:DEX247 4.8 25.2 1.0 C B:LEU32 5.0 29.4 1.0 CA B:LEU32 5.0 29.1 1.0

J.T.Bridgham, E.A.Ortlund, J.W.Thornton. An Epistatic Ratchet Constrains the Direction of Glucocorticoid Receptor Evolution Nature V. 461 515 2009.
ISSN: ISSN 0028-0836
PubMed: 19779450
DOI: 10.1038/NATURE08249