Chlorine in PDB 1pq6: Human Lxr Beta Hormone Receptor / GW3965 Complex

The structure of Human Lxr Beta Hormone Receptor / GW3965 Complex, PDB code: 1pq6 was solved by M.Farnegardh, T.Bonn, S.Sun, J.Ljunggren, H.Ahola, A.Wilhelmsson, J.-A.Gustafsson, M.Carlquist, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.71 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.717, 98.929, 175.815, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 26.2

The structure of Human Lxr Beta Hormone Receptor / GW3965 Complex also contains other interesting chemical elements:

Fluorine

(F)

9 atoms

The binding sites of Chlorine atom in the Human Lxr Beta Hormone Receptor / GW3965 Complex (pdb code 1pq6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Lxr Beta Hormone Receptor / GW3965 Complex, PDB code: 1pq6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Lxr Beta Hormone Receptor / GW3965 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Lxr Beta Hormone Receptor / GW3965 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1500 b:48.9 occ:1.00 CL4 A:9651500 0.0 48.9 1.0 C19 A:9651500 1.8 37.2 1.0 C18 A:9651500 2.8 32.7 1.0 C20 A:9651500 2.8 39.4 1.0 F42 A:9651500 3.0 42.7 1.0 F41 A:9651500 3.0 40.0 1.0 C16 A:9651500 3.1 27.5 1.0 C39 A:9651500 3.1 41.0 1.0 CE1 A:PHE268 3.7 15.7 1.0 CD2 A:LEU345 3.9 23.5 1.0 C23 A:9651500 4.1 33.2 1.0 C21 A:9651500 4.1 37.1 1.0 CD1 A:PHE268 4.2 16.2 1.0 N09 A:9651500 4.2 23.1 1.0 F40 A:9651500 4.4 42.1 1.0 C08 A:9651500 4.5 20.9 1.0 CB A:PHE271 4.5 16.8 1.0 CZ A:PHE268 4.6 15.5 1.0 N A:THR272 4.6 16.4 1.0 C22 A:9651500 4.6 34.9 1.0 CD1 A:LEU345 4.7 24.5 1.0 CA A:THR272 4.8 16.2 1.0 C A:PHE271 4.8 16.4 1.0 CG A:LEU345 4.9 24.6 1.0 OG1 A:THR272 4.9 18.8 1.0

Chlorine binding site 2 out of 3 in the Human Lxr Beta Hormone Receptor / GW3965 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Lxr Beta Hormone Receptor / GW3965 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2500 b:52.4 occ:1.00 CL4 B:9652500 0.0 52.4 1.0 C19 B:9652500 1.8 40.2 1.0 F42 B:9652500 2.7 43.1 1.0 C20 B:9652500 2.9 41.5 1.0 C18 B:9652500 2.9 34.2 1.0 C39 B:9652500 3.1 43.1 1.0 C16 B:9652500 3.2 28.2 1.0 F41 B:9652500 3.3 43.6 1.0 CE1 B:PHE268 4.0 19.9 1.0 C23 B:9652500 4.1 37.1 1.0 C21 B:9652500 4.1 39.0 1.0 CB B:PHE271 4.2 15.9 1.0 CD2 B:LEU345 4.2 22.4 1.0 N09 B:9652500 4.3 22.6 1.0 CD1 B:PHE268 4.4 20.0 1.0 F40 B:9652500 4.4 42.9 1.0 C08 B:9652500 4.5 19.4 1.0 CG2 B:THR272 4.6 14.8 1.0 C22 B:9652500 4.6 37.8 1.0 CD1 B:LEU345 4.7 23.5 1.0 C B:PHE271 4.7 16.2 1.0 CZ B:PHE268 4.7 20.8 1.0 N B:THR272 4.7 15.9 1.0 O B:PHE271 4.8 16.5 1.0 CA B:THR272 5.0 15.6 1.0 O B:PHE268 5.0 15.2 1.0

Chlorine binding site 3 out of 3 in the Human Lxr Beta Hormone Receptor / GW3965 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Lxr Beta Hormone Receptor / GW3965 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl3500 b:47.9 occ:1.00 CL4 D:9653500 0.0 47.9 1.0 C19 D:9653500 1.8 35.2 1.0 F42 D:9653500 2.7 39.4 1.0 C18 D:9653500 2.8 30.4 1.0 C20 D:9653500 2.8 36.4 1.0 C16 D:9653500 3.0 24.9 1.0 C39 D:9653500 3.1 39.2 1.0 F41 D:9653500 3.3 39.6 1.0 CG2 D:THR272 3.6 15.8 1.0 CE1 D:PHE268 4.0 11.8 1.0 C23 D:9653500 4.1 30.5 1.0 C21 D:9653500 4.1 33.1 1.0 N09 D:9653500 4.3 20.0 1.0 F40 D:9653500 4.4 41.5 1.0 CA D:THR272 4.5 14.5 1.0 CD2 D:LEU345 4.5 19.6 1.0 N D:THR272 4.5 14.0 1.0 CZ D:PHE268 4.5 12.7 1.0 CB D:PHE271 4.5 12.7 1.0 CD1 D:PHE268 4.5 11.6 1.0 CB D:THR272 4.6 14.5 1.0 C22 D:9653500 4.6 31.4 1.0 C08 D:9653500 4.6 17.1 1.0 C D:PHE271 4.7 13.4 1.0 CD1 D:LEU345 4.8 17.5 1.0 O D:PHE271 4.8 13.6 1.0

M.Farnegardh, T.Bonn, S.Sun, J.Ljunggren, H.Ahola, A.Wilhelmsson, J.-A.Gustafsson, M.Carlquist. The Three-Dimensional Structure of the Liver X Receptor Beta Reveals A Flexible Ligand-Binding Pocket That Can Accommodate Fundamentally Different Ligands. J.Biol.Chem. V. 278 38821 2003.
ISSN: ISSN 0021-9258
PubMed: 12819202
DOI: 10.1074/JBC.M304842200