Fluorine in PDB 3fal: Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186

The structure of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186, PDB code: 3fal was solved by E.Y.Chao, J.A.Caravella, M.A.Watson, N.Campobasso, S.Ghisletti, A.N.Billin, C.Galardi, T.M.Willson, W.J.Zuercher, J.L.Collins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.34 / 2.36
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.212, 90.002, 101.311, 90.00, 111.88, 90.00
R / Rfree (%)	21.9 / 27.8

The structure of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 (pdb code 3fal). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186, PDB code: 3fal:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:30.4 occ:1.00 F27 B:LO21 0.0 30.4 1.0 C26 B:LO21 1.4 25.8 1.0 F28 B:LO21 2.2 22.5 1.0 F29 B:LO21 2.2 25.2 1.0 C24 B:LO21 2.4 23.4 1.0 F33 B:LO21 2.7 25.8 1.0 C30 B:LO21 2.8 26.5 1.0 F32 B:LO21 3.0 27.4 1.0 C22 B:LO21 3.0 23.3 1.0 C21 B:LO21 3.1 23.0 1.0 CD2 B:LEU329 3.1 23.2 1.0 CD1 B:LEU426 3.3 24.5 1.0 O25 B:LO21 3.6 21.1 1.0 CE2 B:PHE252 4.0 24.9 1.0 F31 B:LO21 4.1 24.4 1.0 CG B:LEU329 4.3 26.5 1.0 C23 B:LO21 4.3 26.8 1.0 CD1 B:LEU329 4.4 23.3 1.0 CG B:GLN422 4.4 20.0 1.0 C20 B:LO21 4.4 24.8 1.0 CD2 B:PHE252 4.7 24.5 1.0 CG B:LEU426 4.7 28.4 1.0

Fluorine binding site 2 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:22.5 occ:1.00 F28 B:LO21 0.0 22.5 1.0 C26 B:LO21 1.4 25.8 1.0 F27 B:LO21 2.2 30.4 1.0 F29 B:LO21 2.2 25.2 1.0 C24 B:LO21 2.4 23.4 1.0 O25 B:LO21 2.6 21.1 1.0 F32 B:LO21 2.6 27.4 1.0 C30 B:LO21 3.0 26.5 1.0 CD1 B:LEU426 3.1 24.5 1.0 C21 B:LO21 3.7 23.0 1.0 F33 B:LO21 3.7 25.8 1.0 CG2 B:VAL423 3.9 21.0 1.0 CD2 B:LEU433 3.9 25.1 1.0 F31 B:LO21 4.1 24.4 1.0 NE2 B:HIS419 4.2 16.9 1.0 C22 B:LO21 4.4 23.3 1.0 CE2 B:PHE252 4.5 24.9 1.0 CG B:LEU426 4.6 28.4 1.0 CA B:VAL423 4.6 25.0 1.0 CG B:GLN422 4.6 20.0 1.0 CD2 B:HIS419 4.7 18.7 1.0 C20 B:LO21 4.7 24.8 1.0 CB B:VAL423 4.8 25.4 1.0 N B:VAL423 4.8 24.5 1.0 CD2 B:LEU329 4.9 23.2 1.0 CZ B:PHE252 4.9 25.3 1.0

Fluorine binding site 3 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:25.2 occ:1.00 F29 B:LO21 0.0 25.2 1.0 C26 B:LO21 1.4 25.8 1.0 F27 B:LO21 2.2 30.4 1.0 F28 B:LO21 2.2 22.5 1.0 C24 B:LO21 2.4 23.4 1.0 C21 B:LO21 2.8 23.0 1.0 O25 B:LO21 2.9 21.1 1.0 C22 B:LO21 3.2 23.3 1.0 CG B:GLN422 3.3 20.0 1.0 CD2 B:HIS419 3.4 18.7 1.0 NE2 B:HIS419 3.6 16.9 1.0 C30 B:LO21 3.7 26.5 1.0 C20 B:LO21 3.8 24.8 1.0 CZ B:PHE333 3.8 23.9 1.0 CD2 B:LEU329 4.1 23.2 1.0 CB B:GLN422 4.1 22.2 1.0 CE2 B:PHE333 4.1 26.0 1.0 F32 B:LO21 4.1 27.4 1.0 F33 B:LO21 4.2 25.8 1.0 CD1 B:LEU426 4.2 24.5 1.0 C23 B:LO21 4.3 26.8 1.0 CE1 B:PHE333 4.4 26.4 1.0 CG2 B:VAL423 4.5 21.0 1.0 CD B:GLN422 4.6 26.0 1.0 CG B:HIS419 4.6 19.0 1.0 F31 B:LO21 4.8 24.4 1.0 O B:HIS419 4.8 20.1 1.0 C19 B:LO21 4.8 29.5 1.0 CE1 B:HIS419 4.8 17.5 1.0 CD2 B:PHE333 4.8 24.8 1.0 N B:VAL423 4.9 24.5 1.0 C B:GLN422 4.9 25.2 1.0

Fluorine binding site 4 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:24.4 occ:1.00 F31 B:LO21 0.0 24.4 1.0 C30 B:LO21 1.4 26.5 1.0 F33 B:LO21 2.2 25.8 1.0 F32 B:LO21 2.2 27.4 1.0 C24 B:LO21 2.4 23.4 1.0 O25 B:LO21 2.7 21.1 1.0 C21 B:LO21 2.9 23.0 1.0 C20 B:LO21 3.3 24.8 1.0 CB B:ALA259 3.5 27.8 1.0 CZ3 B:TRP441 3.7 25.6 1.0 C26 B:LO21 3.7 25.8 1.0 C22 B:LO21 3.8 23.3 1.0 CD1 B:LEU437 3.9 24.4 1.0 F28 B:LO21 4.1 22.5 1.0 F27 B:LO21 4.1 30.4 1.0 CA B:THR256 4.4 22.5 1.0 C19 B:LO21 4.4 29.5 1.0 CH2 B:TRP441 4.4 23.4 1.0 CG2 B:THR256 4.4 26.9 1.0 CE3 B:TRP441 4.5 26.7 1.0 O B:PHE255 4.6 23.4 1.0 F29 B:LO21 4.8 25.2 1.0 N B:THR256 4.8 20.4 1.0 C23 B:LO21 4.8 26.8 1.0 C B:PHE255 4.9 23.8 1.0 CB B:THR256 4.9 25.6 1.0 CD2 B:LEU433 4.9 25.1 1.0

Fluorine binding site 5 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:27.4 occ:1.00 F32 B:LO21 0.0 27.4 1.0 C30 B:LO21 1.4 26.5 1.0 F33 B:LO21 2.2 25.8 1.0 F31 B:LO21 2.2 24.4 1.0 C24 B:LO21 2.4 23.4 1.0 F28 B:LO21 2.6 22.5 1.0 C26 B:LO21 2.8 25.8 1.0 O25 B:LO21 2.9 21.1 1.0 F27 B:LO21 3.0 30.4 1.0 CD2 B:LEU433 3.4 25.1 1.0 CG2 B:THR256 3.5 26.9 1.0 C21 B:LO21 3.7 23.0 1.0 CE2 B:PHE252 3.8 24.9 1.0 F29 B:LO21 4.1 25.2 1.0 CZ B:PHE252 4.1 25.3 1.0 CD1 B:LEU437 4.4 24.4 1.0 C22 B:LO21 4.4 23.3 1.0 C20 B:LO21 4.6 24.8 1.0 CD1 B:LEU426 4.6 24.5 1.0 CB B:THR256 4.7 25.6 1.0 CA B:THR256 4.7 22.5 1.0 CD2 B:PHE252 4.8 24.5 1.0 CG B:LEU433 4.8 28.5 1.0 CZ3 B:TRP441 4.9 25.6 1.0

Fluorine binding site 6 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:25.8 occ:1.00 F33 B:LO21 0.0 25.8 1.0 C30 B:LO21 1.4 26.5 1.0 F32 B:LO21 2.2 27.4 1.0 F31 B:LO21 2.2 24.4 1.0 C24 B:LO21 2.4 23.4 1.0 F27 B:LO21 2.7 30.4 1.0 C21 B:LO21 2.8 23.0 1.0 C22 B:LO21 2.9 23.3 1.0 C26 B:LO21 3.0 25.8 1.0 O25 B:LO21 3.6 21.1 1.0 F28 B:LO21 3.7 22.5 1.0 C20 B:LO21 3.9 24.8 1.0 CB B:PHE255 4.0 20.1 1.0 C23 B:LO21 4.1 26.8 1.0 F29 B:LO21 4.2 25.2 1.0 CG2 B:THR256 4.2 26.9 1.0 N B:THR256 4.3 20.4 1.0 C B:PHE255 4.3 23.8 1.0 CE2 B:PHE252 4.4 24.9 1.0 O B:PHE255 4.5 23.4 1.0 CA B:THR256 4.5 22.5 1.0 C19 B:LO21 4.8 29.5 1.0 CD2 B:PHE252 4.8 24.5 1.0 CA B:PHE255 4.9 23.1 1.0 C18 B:LO21 4.9 27.9 1.0 CB B:ALA259 5.0 27.8 1.0

Fluorine binding site 7 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:32.0 occ:1.00 F27 D:LO21 0.0 32.0 1.0 C26 D:LO21 1.3 32.6 1.0 F28 D:LO21 2.2 36.1 1.0 F29 D:LO21 2.2 28.9 1.0 C24 D:LO21 2.4 31.4 1.0 F33 D:LO21 2.6 31.4 1.0 C30 D:LO21 2.7 31.8 1.0 F32 D:LO21 3.0 36.0 1.0 C22 D:LO21 3.0 30.5 1.0 C21 D:LO21 3.1 27.1 1.0 CD2 D:LEU329 3.3 29.9 1.0 CD1 D:LEU426 3.5 36.0 1.0 O25 D:LO21 3.5 28.9 1.0 F31 D:LO21 4.1 31.1 1.0 CE2 D:PHE252 4.2 31.3 1.0 C23 D:LO21 4.4 32.0 1.0 C20 D:LO21 4.4 27.8 1.0 CD1 D:LEU329 4.5 31.9 1.0 CG D:LEU329 4.5 32.8 1.0 CG D:GLN422 4.5 30.0 1.0 CD2 D:PHE252 4.7 35.5 1.0 CG D:LEU426 4.8 34.8 1.0

Fluorine binding site 8 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:36.1 occ:1.00 F28 D:LO21 0.0 36.1 1.0 C26 D:LO21 1.4 32.6 1.0 F27 D:LO21 2.2 32.0 1.0 F29 D:LO21 2.2 28.9 1.0 C24 D:LO21 2.4 31.4 1.0 O25 D:LO21 2.5 28.9 1.0 F32 D:LO21 2.7 36.0 1.0 C30 D:LO21 3.0 31.8 1.0 CD1 D:LEU426 3.4 36.0 1.0 C21 D:LO21 3.7 27.1 1.0 F33 D:LO21 3.7 31.4 1.0 CG2 D:VAL423 3.9 29.6 1.0 CD2 D:LEU433 4.1 38.7 1.0 NE2 D:HIS419 4.1 29.4 1.0 F31 D:LO21 4.2 31.1 1.0 C22 D:LO21 4.3 30.5 1.0 CA D:VAL423 4.5 35.6 1.0 CG D:GLN422 4.6 30.0 1.0 CD2 D:HIS419 4.6 23.7 1.0 C20 D:LO21 4.6 27.8 1.0 CG D:LEU426 4.7 34.8 1.0 CE2 D:PHE252 4.7 31.3 1.0 CB D:VAL423 4.8 36.1 1.0 N D:VAL423 4.8 34.6 1.0 CG D:LEU433 4.9 41.7 1.0 CD1 D:LEU433 4.9 41.0 1.0 CE1 D:HIS419 4.9 27.4 1.0

Fluorine binding site 9 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:28.9 occ:1.00 F29 D:LO21 0.0 28.9 1.0 C26 D:LO21 1.4 32.6 1.0 F28 D:LO21 2.2 36.1 1.0 F27 D:LO21 2.2 32.0 1.0 C24 D:LO21 2.4 31.4 1.0 C21 D:LO21 2.8 27.1 1.0 O25 D:LO21 3.0 28.9 1.0 C22 D:LO21 3.1 30.5 1.0 CD2 D:HIS419 3.4 23.7 1.0 CG D:GLN422 3.5 30.0 1.0 NE2 D:HIS419 3.5 29.4 1.0 C30 D:LO21 3.7 31.8 1.0 C20 D:LO21 3.8 27.8 1.0 CZ D:PHE333 3.8 33.0 1.0 F33 D:LO21 4.1 31.4 1.0 CE2 D:PHE333 4.2 32.6 1.0 F32 D:LO21 4.2 36.0 1.0 C23 D:LO21 4.2 32.0 1.0 CB D:GLN422 4.3 30.1 1.0 CE1 D:PHE333 4.3 35.6 1.0 CD2 D:LEU329 4.4 29.9 1.0 CG D:HIS419 4.6 27.0 1.0 CD1 D:LEU426 4.6 36.0 1.0 CE1 D:HIS419 4.7 27.4 1.0 CG2 D:VAL423 4.7 29.6 1.0 CD D:GLN422 4.7 31.8 1.0 C19 D:LO21 4.7 34.4 1.0 F31 D:LO21 4.8 31.1 1.0 O D:HIS419 4.8 28.4 1.0 CD2 D:PHE333 4.8 34.4 1.0 C18 D:LO21 4.9 33.1 1.0 CD1 D:PHE333 4.9 32.5 1.0 C D:GLN422 5.0 35.4 1.0 N D:VAL423 5.0 34.6 1.0

Fluorine binding site 10 out of 12 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:31.1 occ:1.00 F31 D:LO21 0.0 31.1 1.0 C30 D:LO21 1.4 31.8 1.0 F33 D:LO21 2.2 31.4 1.0 F32 D:LO21 2.2 36.0 1.0 C24 D:LO21 2.4 31.4 1.0 O25 D:LO21 2.8 28.9 1.0 C21 D:LO21 2.9 27.1 1.0 C20 D:LO21 3.3 27.8 1.0 CB D:ALA259 3.4 32.3 1.0 CZ3 D:TRP441 3.6 29.6 1.0 C26 D:LO21 3.7 32.6 1.0 C22 D:LO21 3.8 30.5 1.0 CD1 D:LEU437 3.8 34.5 1.0 F27 D:LO21 4.1 32.0 1.0 F28 D:LO21 4.2 36.1 1.0 CA D:THR256 4.3 33.0 1.0 CH2 D:TRP441 4.3 32.2 1.0 O D:PHE255 4.3 33.4 1.0 C19 D:LO21 4.4 34.4 1.0 CG2 D:THR256 4.4 39.7 1.0 CE3 D:TRP441 4.5 33.4 1.0 CD2 D:LEU433 4.6 38.7 1.0 N D:THR256 4.7 30.9 1.0 C D:PHE255 4.7 31.1 1.0 C23 D:LO21 4.7 32.0 1.0 F29 D:LO21 4.8 28.9 1.0 CB D:THR256 4.9 36.4 1.0 CA D:ALA259 4.9 33.4 1.0

E.Y.Chao, J.A.Caravella, M.A.Watson, N.Campobasso, S.Ghisletti, A.N.Billin, C.Galardi, P.Wang, B.A.Laffitte, M.A.Iannone, B.J.Goodwin, J.A.Nichols, D.J.Parks, E.Stewart, R.W.Wiethe, S.P.Williams, A.Smallwood, K.H.Pearce, C.K.Glass, T.M.Willson, W.J.Zuercher, J.L.Collins. Structure-Guided Design of N-Phenyl Tertiary Amines As Transrepression-Selective Liver X Receptor Modulators with Anti-Inflammatory Activity. J.Med.Chem. V. 51 5758 2008.
ISSN: ISSN 0022-2623
PubMed: 18800767
DOI: 10.1021/JM800612U