Chlorine in PDB 4rak: Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist

The structure of Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist, PDB code: 4rak was solved by M.Nanao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.21 / 2.04
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.820, 120.630, 176.250, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / 27.1

The binding sites of Chlorine atom in the Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist (pdb code 4rak). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist, PDB code: 4rak:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:62.9 occ:1.00 CL1 A:652503 0.0 62.9 1.0 C5 A:652503 1.8 64.6 1.0 C1 A:652503 2.7 63.0 1.0 C6 A:652503 2.8 61.7 1.0 C10 A:652503 3.1 63.2 1.0 C7 A:652503 3.2 63.2 1.0 C9 A:652503 3.4 64.5 1.0 N1 A:652503 3.4 65.4 1.0 N2 A:652503 3.5 65.1 1.0 NE2 A:HIS435 3.7 71.8 1.0 C27 A:652503 3.8 62.3 1.0 C11 A:652503 4.0 64.5 1.0 C2 A:652503 4.0 63.6 1.0 C15 A:652503 4.1 63.2 1.0 C16 A:652503 4.1 62.4 1.0 CE2 A:PHE349 4.1 74.9 1.0 C4 A:652503 4.1 61.4 1.0 CE1 A:HIS435 4.1 70.6 1.0 O A:HOH602 4.2 61.0 1.0 CD2 A:HIS435 4.4 72.2 1.0 C3 A:652503 4.6 60.5 1.0 CD2 A:PHE349 4.7 71.7 1.0 C8 A:652503 4.7 60.4 1.0 C14 A:652503 4.9 68.0 1.0 C28 A:652503 4.9 57.4 1.0 SD A:MET312 4.9 40.0 1.0 ND1 A:HIS435 4.9 72.2 1.0 CG1 A:ILE309 5.0 46.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Nuclear Receptor Subfamily 1, Group H, Member 2 (Lxrb) Complexed with Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:45.6 occ:1.00 CL1 B:652502 0.0 45.6 1.0 C5 B:652502 1.8 45.0 1.0 C1 B:652502 2.7 43.9 1.0 C6 B:652502 2.8 46.5 1.0 C10 B:652502 3.2 55.0 1.0 C7 B:652502 3.2 49.7 1.0 C9 B:652502 3.3 52.8 1.0 N1 B:652502 3.6 57.5 1.0 N2 B:652502 3.6 54.5 1.0 NE2 B:HIS435 3.7 51.3 1.0 CD1 B:ILE309 3.7 48.2 1.0 CH2 B:TRP457 3.7 71.5 1.0 C17 B:652502 3.8 44.7 1.0 CD2 B:HIS435 3.8 50.6 1.0 CE2 B:PHE349 3.8 57.3 1.0 CZ2 B:TRP457 3.9 69.0 1.0 C2 B:652502 4.0 44.2 1.0 C4 B:652502 4.1 44.0 1.0 C16 B:652502 4.1 48.9 1.0 C11 B:652502 4.3 56.4 1.0 C15 B:652502 4.3 53.3 1.0 CZ B:PHE349 4.4 56.7 1.0 CZ3 B:TRP457 4.4 68.6 1.0 C3 B:652502 4.6 46.7 1.0 CE2 B:TRP457 4.6 70.5 1.0 C8 B:652502 4.7 47.4 1.0 CE1 B:HIS435 4.8 52.3 1.0 C18 B:652502 4.8 44.7 1.0 CG B:HIS435 4.9 48.6 1.0 CD2 B:PHE349 4.9 56.4 1.0

E.Kick, R.Martin, Y.Xie, B.Flatt, E.Schweiger, T.L.Wang, B.Busch, M.Nyman, X.H.Gu, G.Yan, B.Wagner, M.Nanao, L.Nguyen, T.Stout, A.Plonowski, I.Schulman, J.Ostrowski, T.Kirchgessner, R.Wexler, R.Mohan. Liver X Receptor (Lxr) Partial Agonists: Biaryl Pyrazoles and Imidazoles Displaying A Preference For Lxr Beta. Bioorg.Med.Chem.Lett. V. 25 372 2015.
ISSN: ISSN 0960-894X
PubMed: 25435151
DOI: 10.1016/J.BMCL.2014.11.029