Fluorine in PDB 3ipq: X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha

All present enzymatic activity of X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha:
2.3.1.48;

The structure of X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha, PDB code: 3ipq 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)	15.75 / 2.00
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	125.593, 125.593, 92.405, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 23.4

The structure of X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha (pdb code 3ipq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha, PDB code: 3ipq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:42.0 occ:1.00 F41 A:965801 0.0 42.0 1.0 C39 A:965801 1.3 40.8 1.0 F40 A:965801 2.2 41.5 1.0 F42 A:965801 2.2 40.0 1.0 C20 A:965801 2.3 40.8 1.0 CL4 A:965801 2.8 46.2 1.0 C19 A:965801 2.8 40.8 1.0 CD2 A:LEU435 3.3 35.0 1.0 C21 A:965801 3.4 40.9 1.0 CD1 A:LEU428 3.7 39.4 1.0 C18 A:965801 4.1 39.6 1.0 CG2 A:THR258 4.2 28.2 1.0 CZ A:PHE254 4.2 41.0 1.0 CE1 A:PHE254 4.3 40.9 1.0 C22 A:965801 4.6 40.9 1.0 CG A:LEU435 4.6 35.4 1.0 CZ3 A:TRP443 4.6 23.7 1.0 C23 A:965801 4.9 39.8 1.0 CD1 A:LEU439 4.9 20.6 1.0 CD1 A:LEU435 5.0 33.1 1.0

Fluorine binding site 2 out of 3 in the X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:41.5 occ:1.00 F40 A:965801 0.0 41.5 1.0 C39 A:965801 1.3 40.8 1.0 F42 A:965801 2.1 40.0 1.0 F41 A:965801 2.2 42.0 1.0 C20 A:965801 2.4 40.8 1.0 C21 A:965801 2.7 40.9 1.0 NE2 A:HIS421 3.7 22.7 1.0 C19 A:965801 3.7 40.8 1.0 CG2 A:VAL425 3.8 32.0 1.0 CD2 A:HIS421 3.9 23.8 1.0 CD1 A:LEU428 4.0 39.4 1.0 CZ3 A:TRP443 4.1 23.7 1.0 C22 A:965801 4.1 40.9 1.0 CE3 A:TRP443 4.1 23.7 1.0 CD2 A:LEU435 4.2 35.0 1.0 CL4 A:965801 4.4 46.2 1.0 CG A:GLN424 4.6 31.4 1.0 CD1 A:LEU435 4.8 33.1 1.0 C18 A:965801 4.8 39.6 1.0 CE1 A:HIS421 4.9 22.7 1.0 CZ A:PHE335 4.9 27.1 1.0 C23 A:965801 5.0 39.8 1.0 CA A:VAL425 5.0 34.0 1.0

Fluorine binding site 3 out of 3 in the X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of GW3965 Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:40.0 occ:1.00 F42 A:965801 0.0 40.0 1.0 C39 A:965801 1.3 40.8 1.0 F40 A:965801 2.1 41.5 1.0 F41 A:965801 2.2 42.0 1.0 C20 A:965801 2.4 40.8 1.0 C19 A:965801 3.1 40.8 1.0 CL4 A:965801 3.2 46.2 1.0 C21 A:965801 3.4 40.9 1.0 CD1 A:LEU428 3.7 39.4 1.0 CG A:GLN424 3.7 31.4 1.0 CD2 A:LEU331 3.9 26.1 1.0 CE2 A:PHE335 4.0 28.1 1.0 CZ A:PHE335 4.3 27.1 1.0 C18 A:965801 4.3 39.6 1.0 CD A:GLN424 4.5 31.0 1.0 C22 A:965801 4.6 40.9 1.0 CG A:LEU428 4.7 42.3 1.0 CE1 A:PHE254 4.7 40.9 1.0 CD2 A:PHE335 4.8 25.9 1.0 CB A:GLN424 4.9 32.3 1.0 OE1 A:GLN424 4.9 31.9 1.0 C23 A:965801 5.0 39.8 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