Fluorine in PDB 6a6p: Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316

The structure of Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316, PDB code: 6a6p was solved by J.W.Chin, S.J.Cho, J.Y.Song, J.H.Ha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.20 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.605, 95.749, 96.936, 90.00, 97.91, 90.00
R / Rfree (%)	19.4 / 22.8

The binding sites of Fluorine atom in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 (pdb code 6a6p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316, PDB code: 6a6p:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316


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 Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.4 occ:1.00 F17 A:9RF501 0.0 50.4 1.0 C16 A:9RF501 1.4 47.4 1.0 F19 A:9RF501 2.2 50.7 1.0 F18 A:9RF501 2.2 50.8 1.0 C15 A:9RF501 2.4 46.0 1.0 H201 A:9RF501 2.9 52.6 1.0 C20 A:9RF501 3.0 44.9 1.0 C14 A:9RF501 3.4 48.4 1.0 H141 A:9RF501 3.6 60.3 1.0 CB A:ARG248 3.7 31.6 1.0 CD A:ARG248 3.8 39.2 1.0 CG A:ARG248 3.9 33.2 1.0 CH2 A:TRP228 4.2 54.4 1.0 CD1 A:LEU219 4.2 35.6 1.0 CG2 A:VAL245 4.2 33.1 1.0 CG1 A:VAL245 4.2 32.2 1.0 C21 A:9RF501 4.3 42.5 1.0 CA A:VAL245 4.3 33.8 1.0 CB A:VAL245 4.5 32.8 1.0 C13 A:9RF501 4.6 40.5 1.0 O A:VAL245 4.8 34.2 1.0 CZ3 A:TRP228 4.8 58.0 1.0 NE A:ARG248 4.8 40.7 1.0 H211 A:9RF501 4.9 48.1 1.0 C12 A:9RF501 4.9 44.3 1.0 CZ2 A:TRP228 5.0 54.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316


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 Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.8 occ:1.00 F18 A:9RF501 0.0 50.8 1.0 C16 A:9RF501 1.4 47.4 1.0 F17 A:9RF501 2.2 50.4 1.0 F19 A:9RF501 2.3 50.7 1.0 C15 A:9RF501 2.3 46.0 1.0 H201 A:9RF501 2.8 52.6 1.0 C20 A:9RF501 2.9 44.9 1.0 C14 A:9RF501 3.4 48.4 1.0 CH2 A:TRP228 3.5 54.4 1.0 H141 A:9RF501 3.6 60.3 1.0 CD1 A:ILE213 3.7 36.6 1.0 CG2 A:VAL305 3.9 34.9 1.0 CG1 A:VAL305 3.9 33.5 1.0 CB A:VAL305 4.2 32.5 1.0 CB A:VAL312 4.2 32.6 1.0 CZ3 A:TRP228 4.2 58.0 1.0 C21 A:9RF501 4.2 42.5 1.0 CZ2 A:TRP228 4.4 54.4 1.0 CG2 A:VAL312 4.4 29.9 1.0 C13 A:9RF501 4.6 40.5 1.0 CG1 A:VAL312 4.7 31.5 1.0 CD1 A:LEU219 4.7 35.6 1.0 H211 A:9RF501 4.8 48.1 1.0 C12 A:9RF501 4.9 44.3 1.0 CD A:ARG248 5.0 39.2 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316


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 Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.7 occ:1.00 F19 A:9RF501 0.0 50.7 1.0 C16 A:9RF501 1.4 47.4 1.0 F17 A:9RF501 2.2 50.4 1.0 F18 A:9RF501 2.3 50.8 1.0 H141 A:9RF501 2.3 60.3 1.0 C15 A:9RF501 2.4 46.0 1.0 C14 A:9RF501 2.7 48.4 1.0 CG2 A:VAL312 3.5 29.9 1.0 C20 A:9RF501 3.7 44.9 1.0 CG1 A:VAL245 3.8 32.2 1.0 CG2 A:VAL245 3.9 33.1 1.0 H201 A:9RF501 4.0 52.6 1.0 C13 A:9RF501 4.1 40.5 1.0 CB A:VAL312 4.1 32.6 1.0 CE2 A:PHE316 4.3 31.4 1.0 CB A:VAL245 4.4 32.8 1.0 CD1 A:LEU219 4.5 35.6 1.0 H131 A:9RF501 4.6 43.9 1.0 CG1 A:VAL312 4.6 31.5 1.0 CD2 A:LEU317 4.7 28.9 1.0 CG2 A:ILE213 4.7 33.9 1.0 C21 A:9RF501 4.8 42.5 1.0 CD2 A:PHE316 4.8 34.2 1.0 C12 A:9RF501 4.9 44.3 1.0 CD1 A:ILE213 4.9 36.6 1.0 CA A:VAL245 5.0 33.8 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:55.3 occ:1.00 F17 B:9RF501 0.0 55.3 1.0 C16 B:9RF501 1.4 47.6 1.0 F19 B:9RF501 2.2 48.5 1.0 F18 B:9RF501 2.2 52.2 1.0 C15 B:9RF501 2.3 50.9 1.0 H141 B:9RF501 2.7 55.8 1.0 C14 B:9RF501 2.8 47.8 1.0 CB B:ARG248 3.1 37.5 1.0 CD B:ARG248 3.2 43.8 1.0 CG B:ARG248 3.3 38.5 1.0 C20 B:9RF501 3.4 50.5 1.0 H201 B:9RF501 3.6 60.8 1.0 CH2 B:TRP228 3.9 64.8 1.0 CZ2 B:TRP228 4.0 64.5 1.0 C13 B:9RF501 4.1 46.9 1.0 NE B:ARG248 4.3 44.5 1.0 CA B:VAL245 4.4 39.7 1.0 CA B:ARG248 4.5 36.4 1.0 C21 B:9RF501 4.6 49.0 1.0 CD1 B:LEU219 4.6 43.7 1.0 CG1 B:VAL245 4.7 39.1 1.0 H131 B:9RF501 4.7 54.5 1.0 O B:VAL245 4.8 38.9 1.0 CG2 B:VAL245 4.8 38.3 1.0 C12 B:9RF501 4.8 48.5 1.0 OE2 B:GLU223 4.9 57.0 1.0 CB B:VAL245 4.9 38.0 1.0 CZ3 B:TRP228 5.0 67.2 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:52.2 occ:1.00 F18 B:9RF501 0.0 52.2 1.0 C16 B:9RF501 1.4 47.6 1.0 F19 B:9RF501 2.2 48.5 1.0 F17 B:9RF501 2.2 55.3 1.0 C15 B:9RF501 2.4 50.9 1.0 H141 B:9RF501 3.0 55.8 1.0 C14 B:9RF501 3.1 47.8 1.0 CH2 B:TRP228 3.1 64.8 1.0 CG2 B:VAL312 3.3 42.0 1.0 CZ2 B:TRP228 3.3 64.5 1.0 C20 B:9RF501 3.4 50.5 1.0 H201 B:9RF501 3.6 60.8 1.0 CG2 B:VAL305 3.8 35.3 1.0 CD1 B:ILE213 4.0 38.1 1.0 CG1 B:VAL305 4.0 36.0 1.0 CB B:VAL305 4.1 36.3 1.0 CZ3 B:TRP228 4.3 67.2 1.0 C13 B:9RF501 4.3 46.9 1.0 CD B:ARG248 4.6 43.8 1.0 C21 B:9RF501 4.6 49.0 1.0 CB B:VAL312 4.6 39.4 1.0 CE2 B:TRP228 4.7 67.5 1.0 CD1 B:LEU219 4.8 43.7 1.0 H131 B:9RF501 5.0 54.5 1.0 CG1 B:VAL312 5.0 39.3 1.0 C12 B:9RF501 5.0 48.5 1.0 CB B:ARG248 5.0 37.5 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:48.5 occ:1.00 F19 B:9RF501 0.0 48.5 1.0 C16 B:9RF501 1.4 47.6 1.0 F17 B:9RF501 2.2 55.3 1.0 F18 B:9RF501 2.2 52.2 1.0 H201 B:9RF501 2.4 60.8 1.0 C15 B:9RF501 2.4 50.9 1.0 C20 B:9RF501 2.7 50.5 1.0 C14 B:9RF501 3.7 47.8 1.0 CG2 B:VAL312 3.8 42.0 1.0 CG1 B:VAL245 3.9 39.1 1.0 H141 B:9RF501 4.0 55.8 1.0 CG2 B:VAL245 4.0 38.3 1.0 C21 B:9RF501 4.1 49.0 1.0 CG1 B:VAL312 4.2 39.3 1.0 CB B:VAL245 4.4 38.0 1.0 CD1 B:LEU219 4.5 43.7 1.0 CB B:VAL312 4.6 39.4 1.0 H211 B:9RF501 4.6 58.3 1.0 CA B:VAL245 4.7 39.7 1.0 CE2 B:PHE316 4.7 38.9 1.0 C13 B:9RF501 4.8 46.9 1.0 CH2 B:TRP228 4.8 64.8 1.0 C12 B:9RF501 5.0 48.5 1.0

J.W.Chin, S.J.Cho, J.Y.Song, J.H.Ha. Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard)Lbd in Complex with DN003316 To Be Published.