Fluorine in PDB 5avl: Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B

All present enzymatic activity of Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B:
2.3.1.48;

The structure of Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B, PDB code: 5avl was solved by Y.Matsui, H.Hanzawa, K.Tamaki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.80
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	124.909, 124.909, 91.920, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 24.3

The binding sites of Fluorine atom in the Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B (pdb code 5avl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B, PDB code: 5avl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.9 occ:1.00 F33 A:4KQ501 0.0 50.9 1.0 C32 A:4KQ501 1.4 44.0 1.0 F35 A:4KQ501 2.1 45.1 1.0 C31 A:4KQ501 2.3 38.0 1.0 F34 A:4KQ501 2.3 55.6 1.0 C30 A:4KQ501 2.5 36.2 1.0 CD1 A:LEU428 3.3 66.5 1.0 C1 A:4KQ501 3.5 37.6 1.0 CE1 A:PHE254 3.7 60.8 1.0 CD2 A:LEU331 3.7 54.4 1.0 CD2 A:LEU435 3.8 55.6 1.0 C29 A:4KQ501 3.9 38.8 1.0 O36 A:4KQ501 4.1 35.0 1.0 CZ A:PHE254 4.2 61.6 1.0 CG A:LEU428 4.5 68.8 1.0 C2 A:4KQ501 4.6 39.1 1.0 CG2 A:THR258 4.7 57.0 1.0 CD1 A:PHE254 4.7 64.1 1.0 C10 A:4KQ501 4.8 38.1 1.0 CD2 A:LEU428 4.9 73.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.6 occ:1.00 F34 A:4KQ501 0.0 55.6 1.0 C32 A:4KQ501 1.4 44.0 1.0 F35 A:4KQ501 2.1 45.1 1.0 F33 A:4KQ501 2.3 50.9 1.0 C31 A:4KQ501 2.3 38.0 1.0 C1 A:4KQ501 3.1 37.6 1.0 O36 A:4KQ501 3.2 35.0 1.0 C30 A:4KQ501 3.2 36.2 1.0 CZ3 A:TRP443 3.5 42.9 1.0 CD2 A:LEU435 3.6 55.6 1.0 CE3 A:TRP443 3.6 42.6 1.0 NE2 A:HIS421 3.8 44.9 1.0 CD1 A:LEU428 4.2 66.5 1.0 C2 A:4KQ501 4.4 39.1 1.0 CD2 A:HIS421 4.4 44.2 1.0 C29 A:4KQ501 4.4 38.8 1.0 CG2 A:VAL425 4.4 42.8 1.0 CD1 A:LEU435 4.5 51.4 1.0 CH2 A:TRP443 4.5 40.4 1.0 CG A:LEU435 4.6 55.6 1.0 CD2 A:TRP443 4.8 40.5 1.0 CE1 A:HIS421 4.9 41.9 1.0 C10 A:4KQ501 4.9 38.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Lxralpha in Complex with Tert-Butyl Benzoate Analog, Compound 32B within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:45.1 occ:1.00 F35 A:4KQ501 0.0 45.1 1.0 C32 A:4KQ501 1.3 44.0 1.0 F33 A:4KQ501 2.1 50.9 1.0 F34 A:4KQ501 2.1 55.6 1.0 C31 A:4KQ501 2.4 38.0 1.0 O36 A:4KQ501 2.7 35.0 1.0 C1 A:4KQ501 2.9 37.6 1.0 CG A:GLN424 3.3 47.7 1.0 CD2 A:LEU331 3.3 54.4 1.0 C30 A:4KQ501 3.5 36.2 1.0 CD1 A:LEU428 4.0 66.5 1.0 CD A:GLN424 4.1 51.2 1.0 C2 A:4KQ501 4.2 39.1 1.0 CD2 A:HIS421 4.4 44.2 1.0 CB A:GLN424 4.5 46.7 1.0 NE2 A:HIS421 4.5 44.9 1.0 NE2 A:GLN424 4.6 50.7 1.0 CE2 A:PHE335 4.6 36.4 1.0 C29 A:4KQ501 4.6 38.8 1.0 CG A:LEU331 4.7 55.5 1.0 OE1 A:GLN424 4.8 54.6 1.0 CD2 A:PHE335 4.9 38.9 1.0 CG A:LEU428 4.9 68.8 1.0 CD1 A:LEU331 4.9 51.5 1.0 O9 A:4KQ501 4.9 49.1 1.0 C10 A:4KQ501 4.9 38.1 1.0

Y.Matsui, T.Yamaguchi, T.Yamazaki, M.Yoshida, M.Arai, N.Terasaka, S.Honzumi, K.Wakabayashi, S.Hayashi, D.Nakai, H.Hanzawa, K.Tamaki. Discovery and Structure-Guided Optimization of Tert-Butyl 6-(Phenoxymethyl)-3-(Trifluoromethyl)Benzoates As Liver X Receptor Agonists Bioorg.Med.Chem.Lett. V. 25 3914 2015.
ISSN: ESSN 1464-3405
PubMed: 26238323
DOI: 10.1016/J.BMCL.2015.07.047