Chlorine 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:

Fluorine

(F)

12 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186, PDB code: 3fal:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Humanrxr Alpha & Mouse Lxr Alpha Complexed with Retenoic Acid and GSK2186


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1 b:45.8 occ:1.00 CL10 B:LO21 0.0 45.8 1.0 C9 B:LO21 1.7 30.7 1.0 C11 B:LO21 2.7 35.4 1.0 C8 B:LO21 2.7 28.2 1.0 O12 B:LO21 2.9 34.6 1.0 O B:PHE255 3.2 23.4 1.0 N B:ALA259 3.5 26.2 1.0 CB B:LEU258 3.5 29.4 1.0 CB B:ALA259 3.8 27.8 1.0 CA B:ALA259 3.9 27.6 1.0 C7 B:LO21 3.9 34.5 1.0 C14 B:LO21 3.9 32.7 1.0 C13 B:LO21 4.0 32.9 1.0 C B:PHE255 4.1 23.8 1.0 C B:LEU258 4.1 27.4 1.0 CD1 B:PHE255 4.3 24.5 1.0 CD1 B:LEU258 4.4 33.1 1.0 CA B:PHE255 4.4 23.1 1.0 C17 B:LO21 4.4 28.3 1.0 CA B:LEU258 4.5 29.1 1.0 CB B:PHE255 4.5 20.1 1.0 CG B:LEU258 4.6 38.1 1.0 CE2 B:PHE313 4.6 35.0 1.0 CE B:MET296 4.7 26.7 1.0 CZ B:PHE313 4.8 29.8 1.0 C18 B:LO21 4.8 27.9 1.0 CG B:PHE255 4.9 23.8 1.0 O B:LEU258 4.9 26.4 1.0 C23 B:LO21 5.0 26.8 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 D:Cl1 b:55.4 occ:1.00 CL10 D:LO21 0.0 55.4 1.0 C9 D:LO21 1.7 41.6 1.0 C8 D:LO21 2.6 35.3 1.0 C11 D:LO21 2.7 38.1 1.0 O12 D:LO21 3.0 41.2 1.0 O D:PHE255 3.5 33.4 1.0 C13 D:LO21 3.7 42.8 1.0 N D:ALA259 3.8 33.6 1.0 C7 D:LO21 3.9 35.2 1.0 CA D:ALA259 3.9 33.4 1.0 C14 D:LO21 4.0 38.6 1.0 CB D:ALA259 4.0 32.3 1.0 CB D:LEU258 4.0 33.7 1.0 C D:LEU258 4.2 33.3 1.0 C D:PHE255 4.4 31.1 1.0 CE2 D:PHE313 4.4 43.3 1.0 C17 D:LO21 4.4 38.2 1.0 CA D:PHE255 4.5 33.8 1.0 CD1 D:PHE255 4.6 27.7 1.0 CB D:PHE255 4.6 30.2 1.0 O D:LEU258 4.7 34.4 1.0 CZ D:PHE313 4.7 39.8 1.0 CE D:MET296 4.7 31.7 1.0 CA D:LEU258 4.7 33.1 1.0 C18 D:LO21 4.9 33.1 1.0 CD2 D:PHE313 5.0 50.3 1.0 N5 D:LO21 5.0 32.1 1.0 CG D:PHE255 5.0 30.0 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