Fluorine in PDB 3fc6: Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875

The structure of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875, PDB code: 3fc6 was solved by D.G.Washburn, T.H.Hoang, N.Campobasso, A.Smallwood, D.J.Parks, C.L.Webb, K.Frank, M.Nord, C.Duraiswami, C.Evans, M.Jaye, S.K.Thompson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.20 / 2.06
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.162, 90.029, 101.642, 90.00, 111.92, 90.00
R / Rfree (%)	19.9 / 25

The structure of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 (pdb code 3fc6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875, PDB code: 3fc6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:38.7 occ:1.00 F40 B:LX21 0.0 38.7 1.0 C37 B:LX21 1.3 33.9 1.0 F38 B:LX21 2.1 37.4 1.0 F39 B:LX21 2.1 33.4 1.0 C34 B:LX21 2.3 24.6 1.0 C35 B:LX21 3.0 24.3 1.0 CL36 B:LX21 3.2 52.9 1.0 C33 B:LX21 3.3 19.6 1.0 CD1 B:LEU426 3.6 29.4 1.0 CG B:GLN422 3.6 18.5 1.0 CD2 B:LEU329 3.7 25.5 1.0 CE2 B:PHE333 3.8 21.7 1.0 CZ B:PHE333 4.1 21.8 1.0 C30 B:LX21 4.3 22.9 1.0 CD B:GLN422 4.5 24.7 1.0 C32 B:LX21 4.5 27.4 1.0 CD2 B:PHE333 4.6 21.0 1.0 CG B:LEU426 4.7 21.3 1.0 CD2 B:HIS419 4.8 21.9 1.0 CB B:GLN422 4.8 20.6 1.0 C31 B:LX21 4.9 24.6 1.0 NE2 B:HIS419 4.9 24.4 1.0 OE1 B:GLN422 5.0 20.6 1.0 CG B:LEU329 5.0 26.3 1.0

Fluorine binding site 2 out of 6 in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:37.4 occ:1.00 F38 B:LX21 0.0 37.4 1.0 C37 B:LX21 1.3 33.9 1.0 F40 B:LX21 2.1 38.7 1.0 F39 B:LX21 2.2 33.4 1.0 C34 B:LX21 2.4 24.6 1.0 CL36 B:LX21 2.8 52.9 1.0 C35 B:LX21 2.9 24.3 1.0 CD2 B:LEU433 3.3 29.2 1.0 CD1 B:LEU426 3.5 29.4 1.0 C33 B:LX21 3.5 19.6 1.0 CE2 B:PHE252 4.0 29.5 1.0 CG2 B:THR256 4.1 28.1 1.0 CZ B:PHE252 4.2 24.5 1.0 C30 B:LX21 4.3 22.9 1.0 CG B:LEU433 4.7 31.4 1.0 C32 B:LX21 4.7 27.4 1.0 CZ3 B:TRP441 4.8 22.4 1.0 CG B:LEU426 4.9 21.3 1.0 CD1 B:LEU433 5.0 29.9 1.0 C31 B:LX21 5.0 24.6 1.0 CD2 B:LEU329 5.0 25.5 1.0

Fluorine binding site 3 out of 6 in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:33.4 occ:1.00 F39 B:LX21 0.0 33.4 1.0 C37 B:LX21 1.3 33.9 1.0 F40 B:LX21 2.1 38.7 1.0 F38 B:LX21 2.2 37.4 1.0 C34 B:LX21 2.3 24.6 1.0 C33 B:LX21 2.7 19.6 1.0 NE2 B:HIS419 3.4 24.4 1.0 C35 B:LX21 3.7 24.3 1.0 CD2 B:HIS419 3.8 21.9 1.0 CZ3 B:TRP441 3.8 22.4 1.0 CG2 B:VAL423 4.0 20.6 1.0 CE3 B:TRP441 4.0 27.3 1.0 CD1 B:LEU426 4.1 29.4 1.0 C32 B:LX21 4.1 27.4 1.0 CD2 B:LEU433 4.1 29.2 1.0 CL36 B:LX21 4.3 52.9 1.0 CE1 B:HIS419 4.6 22.2 1.0 CD1 B:LEU433 4.6 29.9 1.0 C30 B:LX21 4.8 22.9 1.0 CH2 B:TRP441 4.8 23.6 1.0 CG B:GLN422 4.8 18.5 1.0 CA B:VAL423 4.9 22.4 1.0 C31 B:LX21 5.0 24.6 1.0 CG B:LEU433 5.0 31.4 1.0 CZ B:PHE333 5.0 21.8 1.0

Fluorine binding site 4 out of 6 in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:30.2 occ:1.00 F40 D:LX21 0.0 30.2 1.0 C37 D:LX21 1.3 33.1 1.0 F38 D:LX21 2.1 33.2 1.0 F39 D:LX21 2.2 31.4 1.0 C34 D:LX21 2.3 28.4 1.0 C35 D:LX21 3.1 27.6 1.0 C33 D:LX21 3.3 24.5 1.0 CL36 D:LX21 3.3 47.5 1.0 CD1 D:LEU426 3.7 24.3 1.0 CG D:GLN422 3.8 18.0 1.0 CD2 D:LEU329 3.8 21.5 1.0 CE2 D:PHE333 4.0 20.7 1.0 CZ D:PHE333 4.1 24.9 1.0 C30 D:LX21 4.3 24.8 1.0 C32 D:LX21 4.4 28.1 1.0 CD D:GLN422 4.6 24.1 1.0 CG D:LEU426 4.7 26.2 1.0 CE1 D:HIS419 4.8 19.5 1.0 ND1 D:HIS419 4.8 25.0 1.0 CD2 D:PHE333 4.8 19.2 1.0 C31 D:LX21 4.9 21.6 1.0 CE2 D:PHE252 4.9 30.4 1.0 CB D:GLN422 5.0 21.0 1.0 CE1 D:PHE333 5.0 22.9 1.0

Fluorine binding site 5 out of 6 in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:33.2 occ:1.00 F38 D:LX21 0.0 33.2 1.0 C37 D:LX21 1.3 33.1 1.0 F39 D:LX21 2.1 31.4 1.0 F40 D:LX21 2.1 30.2 1.0 C34 D:LX21 2.3 28.4 1.0 CL36 D:LX21 2.7 47.5 1.0 C35 D:LX21 2.9 27.6 1.0 CD2 D:LEU433 3.4 24.5 1.0 C33 D:LX21 3.5 24.5 1.0 CD1 D:LEU426 3.6 24.3 1.0 CE2 D:PHE252 4.0 30.4 1.0 CZ D:PHE252 4.1 25.3 1.0 C30 D:LX21 4.2 24.8 1.0 CG2 D:THR256 4.4 22.6 1.0 C32 D:LX21 4.7 28.1 1.0 CG D:LEU433 4.7 25.6 1.0 CZ3 D:TRP441 4.8 20.2 1.0 C31 D:LX21 4.9 21.6 1.0 CG D:LEU426 5.0 26.2 1.0 CD2 D:LEU329 5.0 21.5 1.0

Fluorine binding site 6 out of 6 in the Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hrxralpha & Mlxralpha with An Indole Pharmacophore, SB786875 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:31.4 occ:1.00 F39 D:LX21 0.0 31.4 1.0 C37 D:LX21 1.3 33.1 1.0 F38 D:LX21 2.1 33.2 1.0 F40 D:LX21 2.2 30.2 1.0 C34 D:LX21 2.3 28.4 1.0 C33 D:LX21 2.7 24.5 1.0 CE1 D:HIS419 3.4 19.5 1.0 C35 D:LX21 3.7 27.6 1.0 CZ3 D:TRP441 3.7 20.2 1.0 CE3 D:TRP441 3.8 23.6 1.0 ND1 D:HIS419 4.0 25.0 1.0 CG2 D:VAL423 4.0 18.8 1.0 CD1 D:LEU426 4.0 24.3 1.0 CD2 D:LEU433 4.1 24.5 1.0 C32 D:LX21 4.1 28.1 1.0 CL36 D:LX21 4.4 47.5 1.0 NE2 D:HIS419 4.5 22.6 1.0 CD1 D:LEU433 4.6 23.3 1.0 CH2 D:TRP441 4.7 22.0 1.0 C30 D:LX21 4.8 24.8 1.0 CD2 D:TRP441 4.9 23.1 1.0 C31 D:LX21 5.0 21.6 1.0 CG D:LEU433 5.0 25.6 1.0

D.G.Washburn, T.H.Hoang, N.Campobasso, A.Smallwood, D.J.Parks, C.L.Webb, K.A.Frank, M.Nord, C.Duraiswami, C.Evans, M.Jaye, S.K.Thompson. Synthesis and Sar of Potent Lxr Agonists Containing An Indole Pharmacophore. Bioorg.Med.Chem.Lett. V. 19 1097 2009.
ISSN: ISSN 0960-894X
PubMed: 19167885
DOI: 10.1016/J.BMCL.2009.01.004