Chlorine in PDB 3ips: X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha

All present enzymatic activity of X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha:
2.3.1.48;

The structure of X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha, PDB code: 3ips was solved by X.Fradera, D.Vu, O.Nimz, R.Skene, D.Hosfield, R.Wijnands, A.J.Cooke, A.Haunso, A.King, D.J.Bennet, R.Mcguire, J.C.M.Uitdehaag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.30 / 2.26
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	123.051, 123.051, 91.636, 90.00, 90.00, 90.00
R / Rfree (%)	25.5 / 31.5

The structure of X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha (pdb code 3ips). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha, PDB code: 3ips:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:65.1 occ:1.00 CL46 A:O901 0.0 65.1 1.0 C4 A:O901 1.7 63.6 1.0 C5 A:O901 2.6 63.2 1.0 C2 A:O901 2.8 63.5 1.0 S10 A:O901 3.0 63.0 1.0 CB A:GLU301 3.3 40.1 1.0 N A:THR302 3.3 41.1 1.0 O A:MET298 3.3 36.3 1.0 OG1 A:THR302 3.5 40.2 1.0 C11 A:O901 3.6 62.5 1.0 C A:GLU301 3.9 40.9 1.0 C6 A:O901 3.9 63.7 1.0 CA A:THR302 3.9 41.4 1.0 C1 A:O901 4.1 64.0 1.0 CE1 A:PHE315 4.1 62.2 1.0 CA A:GLU301 4.2 40.5 1.0 CB A:THR302 4.3 41.2 1.0 C A:MET298 4.3 36.5 1.0 OG A:SER264 4.3 41.5 1.0 CG A:GLU301 4.4 41.7 1.0 CA A:MET298 4.5 35.5 1.0 C8 A:O901 4.5 63.4 1.0 CD1 A:PHE315 4.5 62.1 1.0 CD A:ARG305 4.6 48.8 1.0 O A:GLU301 4.7 41.7 1.0 C14 A:O901 4.8 61.9 1.0 NE A:ARG305 4.8 49.4 1.0 N A:GLU301 4.9 40.2 1.0 CG A:MET298 4.9 35.8 1.0 CB A:MET298 5.0 35.7 1.0 CB A:SER264 5.0 40.5 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:67.9 occ:1.00 CL46 B:O901 0.0 67.9 1.0 C4 B:O901 1.7 66.5 1.0 C5 B:O901 2.7 65.9 1.0 C2 B:O901 2.7 66.3 1.0 S10 B:O901 3.1 64.9 1.0 CB B:GLU301 3.3 34.8 1.0 C B:GLU301 3.4 34.7 1.0 N B:THR302 3.4 34.9 1.0 O B:GLU301 3.6 34.8 1.0 CD B:ARG305 3.7 40.0 1.0 CA B:THR302 3.9 35.3 1.0 CE1 B:PHE315 3.9 48.5 1.0 NE B:ARG305 4.0 41.5 1.0 C6 B:O901 4.0 66.4 1.0 CA B:GLU301 4.0 34.6 1.0 C1 B:O901 4.0 66.6 1.0 OG1 B:THR302 4.1 34.3 1.0 CD1 B:PHE315 4.1 47.9 1.0 O B:MET298 4.2 33.6 1.0 NH1 B:ARG305 4.2 42.7 1.0 CZ B:ARG305 4.3 42.8 1.0 C8 B:O901 4.5 66.3 1.0 CG B:GLU301 4.6 37.0 1.0 C11 B:O901 4.6 63.5 1.0 CB B:THR302 4.6 35.2 1.0 C14 B:O901 4.9 63.6 1.0 N B:GLU301 5.0 33.9 1.0

X.Fradera, D.Vu, O.Nimz, R.Skene, D.Hosfield, R.Wynands, A.J.Cooke, A.Haunso, A.King, D.J.Bennett, R.Mcguire, J.C.Uitdehaag. X-Ray Structures of the Lxralpha Lbd in Its Homodimeric Form and Implications For Heterodimer Signaling. J.Mol.Biol. V. 399 120 2010.
ISSN: ISSN 0022-2836
PubMed: 20382159
DOI: 10.1016/J.JMB.2010.04.005