Chlorine in PDB 1h9u: The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268

The structure of The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268, PDB code: 1h9u was solved by J.W.R.Schwabe, J.D.Love, J.T.Gooch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.14 / 2.7
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.886, 106.882, 100.587, 90.00, 122.56, 90.00
R / Rfree (%)	27.3 / 30.6

The structure of The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268 also contains other interesting chemical elements:

Nickel

(Ni)

4 atoms

The binding sites of Chlorine atom in the The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268 (pdb code 1h9u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268, PDB code: 1h9u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3 b:31.9 occ:1.00 NI A:NI2 2.0 31.9 1.0 NE2 A:HIS404 3.0 40.8 1.0 CD2 A:HIS404 3.2 40.4 1.0 CB A:HIS402 3.8 45.9 1.0 ND1 A:HIS402 3.9 52.4 1.0 CG A:HIS402 4.2 49.7 1.0 CE1 A:HIS404 4.3 39.0 1.0 CG A:HIS404 4.6 42.9 1.0 CE1 A:HIS402 5.0 52.7 1.0

Chlorine binding site 2 out of 2 in the The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of the Human Retinoid-X-Receptor Beta Ligand Binding Domain in Complex with the Specific Synthetic Agonist LG100268 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3 b:38.5 occ:1.00 NI B:NI2 2.1 37.7 1.0 NE2 B:HIS404 3.0 34.5 1.0 CD2 B:HIS404 3.1 35.4 1.0 CB B:HIS402 3.8 38.3 1.0 ND1 B:HIS402 3.9 39.8 1.0 CG B:HIS402 4.2 38.7 1.0 CE1 B:HIS404 4.3 36.8 1.0 CG B:HIS404 4.5 35.1 1.0 CE1 B:HIS402 5.0 40.1 1.0

J.D.Love, J.T.Gooch, S.Benko, C.Li, L.Nagy, V.K.K.Chatterjee, R.M.Evans, J.W.R.Schwabe. The Structural Basis For the Specificity of Retinoid-X Receptor-Selective Agonists: New Insights Into the Role of Helix H12 J.Biol.Chem. V. 277 11385 2002.
ISSN: ISSN 0021-9258
PubMed: 11782480
DOI: 10.1074/JBC.M110869200